system_id
stringlengths
17
57
split
stringclasses
1 value
entry_pdb_id
stringlengths
4
4
entry_determination_method
stringclasses
8 values
entry_resolution
float32
0.64
37
is_experimental
bool
1 class
protein_sequence
stringlengths
2
5.16k
protein_chain_id
stringclasses
455 values
protein_instance_chain
stringlengths
3
5
ligand_smiles
stringlengths
2
604
ligand_ccd_code
stringlengths
1
135
ligand_instance_chain
stringlengths
3
5
ligand_is_proper
bool
2 classes
ligand_is_covalent
bool
2 classes
ligand_molecular_weight
float32
7.02
3.45k
system_pass_validation_criteria
bool
2 classes
system_num_protein_chains
int32
1
5
system_num_ligand_chains
int32
1
5
1laj__1__57.C_58.B__58.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
57.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
58.A
true
false
925.201782
false
2
1
1laj__4__5.B__5.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
B
5.B
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
5.A
true
false
925.201782
false
1
1
1laj__6__11.B_15.C__11.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
B
11.B
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
11.A
true
false
925.201782
false
2
1
1laj__6__13.C_14.B__14.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
13.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
14.A
true
false
925.201782
false
2
1
1laj__6__12.C_13.B__13.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
12.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
13.A
true
false
925.201782
false
2
1
1laj__6__10.C_6.B__6.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
10.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
6.A
true
false
925.201782
false
2
1
1laj__4__1.C_2.B__2.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
1.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
2.A
true
false
925.201782
false
2
1
1laj__6__1.C_2.B__2.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
1.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
2.A
true
false
925.201782
false
2
1
1laj__6__11.C_12.B__12.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
11.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
12.A
true
false
925.201782
false
2
1
1laj__5__2.B__2.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
B
2.B
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
2.A
true
false
925.201782
false
1
1
1laj__6__10.B_9.C__10.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
B
10.B
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
10.A
true
false
925.201782
false
2
1
1laj__6__6.C_7.B__7.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
6.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
7.A
true
false
925.201782
false
2
1
1laj__6__3.C_4.B__4.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
3.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
4.A
true
false
925.201782
false
2
1
1laj__6__14.C_15.B__15.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
14.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
15.A
true
false
925.201782
false
2
1
1laj__6__2.C_3.B__3.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
2.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
3.A
true
false
925.201782
false
2
1
1laj__6__8.C_9.B__9.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
8.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
9.A
true
false
925.201782
false
2
1
1laj__6__4.C_5.B__5.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
4.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
5.A
true
false
925.201782
false
2
1
1laj__6__7.C_8.B__8.A
train
1laj
X-RAY DIFFRACTION
3.4
true
MAQNGTGGGSRRPRRGRRNNNNNNSTARDKALLALTQQVNRLANIASSSAPSLQHPTFIASKKCRAGYTYTSLDVRPTRTEKDKSFGQRLIIPVPVSEYPKKKVSCVQVRLNPSPKFNSTIWVSLRRLDETTLLTSENVFKLFTDGLAVLIYQHVPTGIQPNNKITFDMSNVGAEIGDMGKYALIVYSKDDVLEADEMVIHIDIEHQRIPSASTLPV
C
7.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
A-A-A
8.A
true
false
925.201782
false
2
1
1lan__1__1.A__1.B_1.C_1.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
1.A
[Zn+2]
ZN
1.B
false
false
63.928043
false
1
3
1lan__1__1.A__1.B_1.C_1.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
1.A
CC(C)C[C@H](N)C(=O)O
LEU
1.E
true
false
131.094635
false
1
3
1lan__1__2.A__2.B_2.C_2.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
2.A
[Zn+2]
ZN
2.B
false
false
63.928043
false
1
3
1lan__1__2.A__2.B_2.C_2.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
2.A
CC(C)C[C@H](N)C(=O)O
LEU
2.E
true
false
131.094635
false
1
3
1lan__1__4.A__4.B_4.C_4.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
4.A
[Zn+2]
ZN
4.B
false
false
63.928043
false
1
3
1lan__1__4.A__4.B_4.C_4.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
4.A
CC(C)C[C@H](N)C(=O)O
LEU
4.E
true
false
131.094635
false
1
3
1lb8__1__1.A__1.C
train
1lb8
X-RAY DIFFRACTION
2.3
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
1.C
true
false
186.064056
false
1
1
1lb8__2__1.B__1.D
train
1lb8
X-RAY DIFFRACTION
2.3
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
Cc1onc(O)c1C[C@H](N)C(=O)O
AMQ
1.D
true
false
186.064056
false
1
1
1lan__1__3.A__3.B_3.C_3.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
3.A
[Zn+2]
ZN
3.B
false
false
63.928043
false
1
3
1lan__1__3.A__3.B_3.C_3.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
3.A
CC(C)C[C@H](N)C(=O)O
LEU
3.E
true
false
131.094635
false
1
3
1lax__2__1.B__1.D
train
1lax
X-RAY DIFFRACTION
1.85
true
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTDPKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAAT...
B
1.B
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
GLC-GLC
1.D
true
false
326.121307
true
1
1
1lan__1__6.A__6.B_6.C_6.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
6.A
[Zn+2]
ZN
6.B
false
false
63.928043
false
1
3
1lan__1__6.A__6.B_6.C_6.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
6.A
CC(C)C[C@H](N)C(=O)O
LEU
6.E
true
false
131.094635
false
1
3
1lax__1__1.A__1.C
train
1lax
X-RAY DIFFRACTION
1.85
true
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTDPKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAAT...
A
1.A
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
GLC-GLC
1.C
true
false
326.121307
true
1
1
1lan__1__5.A__5.B_5.C_5.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
5.A
[Zn+2]
ZN
5.B
false
false
63.928043
false
1
3
1lan__1__5.A__5.B_5.C_5.E
train
1lan
X-RAY DIFFRACTION
1.9
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
5.A
CC(C)C[C@H](N)C(=O)O
LEU
5.E
true
false
131.094635
false
1
3
1lb9__1__1.A__1.C
train
1lb9
X-RAY DIFFRACTION
2.3
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
A
1.A
O=C1N=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O
DNQ
1.C
true
false
249.997437
false
1
1
1lb9__2__1.B__1.D_1.E
train
1lb9
X-RAY DIFFRACTION
2.3
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITYVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGS
B
1.B
O=C1N=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O
DNQ
1.E
true
false
249.997437
false
1
2
1lbb__1__1.A__1.B
train
1lbb
X-RAY DIFFRACTION
2.1
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLDEQGLLDKLKNKWWYDKGECGS
A
1.A
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
KAI
1.B
true
false
213.100113
false
1
1
1lbc__2__1.B__1.I
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](CCC(=O)O)C(=O)O
GLU
1.I
true
false
147.053162
false
1
1
1lbc__2__1.B__1.J
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
B
1.B
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
1.J
true
false
389.027069
false
1
1
1lbc__1__1.A__1.E
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](CCC(=O)O)C(=O)O
GLU
1.E
true
false
147.053162
false
1
1
1lbc__1__1.A__1.F
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
A
1.A
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
1.F
true
false
389.027069
false
1
1
1lbc__3__1.C__1.N
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
C
1.C
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
1.N
true
false
389.027069
false
1
1
1lbc__4__1.B__1.I
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](CCC(=O)O)C(=O)O
GLU
1.I
true
false
147.053162
false
1
1
1lbc__4__1.A__1.F
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
A
1.A
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
1.F
true
false
389.027069
false
1
1
1lbc__4__2.C__2.M
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
C
2.C
N[C@@H](CCC(=O)O)C(=O)O
GLU
2.M
true
false
147.053162
false
1
1
1lbc__4__2.C__2.N
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
C
2.C
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
2.N
true
false
389.027069
false
1
1
1lbc__4__1.A__1.E
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](CCC(=O)O)C(=O)O
GLU
1.E
true
false
147.053162
false
1
1
1lbc__5__1.A__1.E
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
A
1.A
N[C@@H](CCC(=O)O)C(=O)O
GLU
1.E
true
false
147.053162
false
1
1
1lbc__3__1.C__1.M
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
C
1.C
N[C@@H](CCC(=O)O)C(=O)O
GLU
1.M
true
false
147.053162
false
1
1
1lbc__5__1.B__1.I
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
B
1.B
N[C@@H](CCC(=O)O)C(=O)O
GLU
1.I
true
false
147.053162
false
1
1
1lbc__4__1.B__1.J
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
B
1.B
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
1.J
true
false
389.027069
false
1
1
1lbc__5__1.A__1.F
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
A
1.A
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
1.F
true
false
389.027069
false
1
1
1lbh__1__1.C__1.G
train
1lbh
X-RAY DIFFRACTION
3.2
true
MKPVTLYDVAEYAGVSYQTVSRVVNQASHVSAKTREKVEAAMAELNYIPNRVAQQLAGKQSLLIGVATSSLALHAPSQIVAAIKSRADQLGASVVVSMVERSGVEACKTAVHNLLAQRVSGLIINYPLDDQDAIAVEAACTNVPALFLDVSDQTPINSIIFSHEDGTRLGVEHLVALGHQQIALLAGPLSSVSARLRLAGWHKYLTRNQIQPIAEREGDWSAMSGFQQTMQMLNEGIVPTAMLVANDQMALGAMRAITESGLRVGADISVVGYDDTEDSSCYIPPLTTIKQDFRLLGQTSVDRLLQLSQGQAVKGNQLLP...
C
1.C
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
IPT
1.G
true
false
238.087494
false
1
1
1lbc__5__1.B__1.J
train
1lbc
X-RAY DIFFRACTION
1.8
true
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNKWWYDKGECGS
B
1.B
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
CYZ
1.J
true
false
389.027069
false
1
1
1lbm__2__1.A__1.B
train
1lbm
X-RAY DIFFRACTION
2.8
true
MVRVKICGITNLEDALFSVESGADAVGFVFYPKSKRYISPEDARRISVELPPFVFRVGVFVNEEPEKILDVASYVQLNAVQLHGEEPIELCRKIAERILVIKAVGVSNERDMERALNYREFPILLDTKTPEYGGSGKTFDWSLILPYRDRFRYLVLSGGLNPENVRSAIDVVRPFAVDVSSGVEAFPGKKDHDSIKMFIKNAKGL
A
1.A
O=C(O)c1ccccc1NC[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
137
1.B
true
false
351.07193
false
1
1
1lbk__1__1.A_1.B__1.D
train
1lbk
X-RAY DIFFRACTION
1.86
true
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPMDEKSL
A
1.A
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
GSH
1.D
true
false
307.083801
false
2
1
1lbh__1__1.D__1.H
train
1lbh
X-RAY DIFFRACTION
3.2
true
MKPVTLYDVAEYAGVSYQTVSRVVNQASHVSAKTREKVEAAMAELNYIPNRVAQQLAGKQSLLIGVATSSLALHAPSQIVAAIKSRADQLGASVVVSMVERSGVEACKTAVHNLLAQRVSGLIINYPLDDQDAIAVEAACTNVPALFLDVSDQTPINSIIFSHEDGTRLGVEHLVALGHQQIALLAGPLSSVSARLRLAGWHKYLTRNQIQPIAEREGDWSAMSGFQQTMQMLNEGIVPTAMLVANDQMALGAMRAITESGLRVGADISVVGYDDTEDSSCYIPPLTTIKQDFRLLGQTSVDRLLQLSQGQAVKGNQLLP...
D
1.D
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
IPT
1.H
true
false
238.087494
false
1
1
1lbh__1__1.A__1.E
train
1lbh
X-RAY DIFFRACTION
3.2
true
MKPVTLYDVAEYAGVSYQTVSRVVNQASHVSAKTREKVEAAMAELNYIPNRVAQQLAGKQSLLIGVATSSLALHAPSQIVAAIKSRADQLGASVVVSMVERSGVEACKTAVHNLLAQRVSGLIINYPLDDQDAIAVEAACTNVPALFLDVSDQTPINSIIFSHEDGTRLGVEHLVALGHQQIALLAGPLSSVSARLRLAGWHKYLTRNQIQPIAEREGDWSAMSGFQQTMQMLNEGIVPTAMLVANDQMALGAMRAITESGLRVGADISVVGYDDTEDSSCYIPPLTTIKQDFRLLGQTSVDRLLQLSQGQAVKGNQLLP...
A
1.A
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
IPT
1.E
true
false
238.087494
false
1
1
1lbk__1__1.A_1.B__1.G
train
1lbk
X-RAY DIFFRACTION
1.86
true
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPMDEKSL
A
1.A
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
GSH
1.G
true
false
307.083801
false
2
1
1lbh__1__1.B__1.F
train
1lbh
X-RAY DIFFRACTION
3.2
true
MKPVTLYDVAEYAGVSYQTVSRVVNQASHVSAKTREKVEAAMAELNYIPNRVAQQLAGKQSLLIGVATSSLALHAPSQIVAAIKSRADQLGASVVVSMVERSGVEACKTAVHNLLAQRVSGLIINYPLDDQDAIAVEAACTNVPALFLDVSDQTPINSIIFSHEDGTRLGVEHLVALGHQQIALLAGPLSSVSARLRLAGWHKYLTRNQIQPIAEREGDWSAMSGFQQTMQMLNEGIVPTAMLVANDQMALGAMRAITESGLRVGADISVVGYDDTEDSSCYIPPLTTIKQDFRLLGQTSVDRLLQLSQGQAVKGNQLLP...
B
1.B
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
IPT
1.F
true
false
238.087494
false
1
1
1lbm__1__1.A__1.B
train
1lbm
X-RAY DIFFRACTION
2.8
true
MVRVKICGITNLEDALFSVESGADAVGFVFYPKSKRYISPEDARRISVELPPFVFRVGVFVNEEPEKILDVASYVQLNAVQLHGEEPIELCRKIAERILVIKAVGVSNERDMERALNYREFPILLDTKTPEYGGSGKTFDWSLILPYRDRFRYLVLSGGLNPENVRSAIDVVRPFAVDVSSGVEAFPGKKDHDSIKMFIKNAKGL
A
1.A
O=C(O)c1ccccc1NC[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
137
1.B
true
false
351.07193
false
1
1
1lbm__2__2.A__2.B
train
1lbm
X-RAY DIFFRACTION
2.8
true
MVRVKICGITNLEDALFSVESGADAVGFVFYPKSKRYISPEDARRISVELPPFVFRVGVFVNEEPEKILDVASYVQLNAVQLHGEEPIELCRKIAERILVIKAVGVSNERDMERALNYREFPILLDTKTPEYGGSGKTFDWSLILPYRDRFRYLVLSGGLNPENVRSAIDVVRPFAVDVSSGVEAFPGKKDHDSIKMFIKNAKGL
A
2.A
O=C(O)c1ccccc1NC[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
137
2.B
true
false
351.07193
false
1
1
1lc3__1__1.A__1.D_1.E
train
1lc3
X-RAY DIFFRACTION
1.5
true
MITNSGKFGVVVVGVGRAGSVRLRDLKDPRSAAFLNLIGFVSRRELGSLDEVRQISLEDALRSQEIDVAYICSESSSHEDYIRQFLQAGKHVLVEYPMTLSFAAAQELWELAAQKGRVLHEEHVELLMEEFEFLRREVLGKELLKGSLRFTASPLEEERFGFPAFSGISRLTWLVSLFGELSLISATLEERKEDQYMKMTVQLETQNKGLLSWIEEKGPGLKRNRYVNFQFTSGSLEEVPSVGVNKNIFLKDQDIFVQKLLDQVSAEDLAAEKKRIMHCLGLASDIQKLCHQKK
A
1.A
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
NAD
1.E
true
false
663.109131
false
1
2
1lcf__1__1.A__1.B
train
1lcf
X-RAY DIFFRACTION
2
true
GRRRSVQWCAVSNPEATKCFQWQRNMRKVRGPPVSCLKRDSPIQCIQAIAENRADAVTLDGGFIYEAGLAPYKLRPVAAEVYGTERQPRTHYYAVAVVKKGGSFQLNELQGLKSCHTGLRRTAGWNVPIGTLRPFLNWTGPPEPIEAAVARFFSASCVPGADKGQFPNLCRLCAGTGENKCAFSSQEPYFSYSGAFKCLKDGAGDVAFIRESTVFEDLSDEAERDEYELLCPDNTRKPVDKFKDCHLARVPSHAVVARSVNGKEDAIWNLLRQAQEKFGKDKSPKFQLFGSPSGQKDLLFKDSAIGFSRVPPRIDSGLYL...
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.B
true
true
221.089935
false
1
1
1lc3__1__1.A__1.F
train
1lc3
X-RAY DIFFRACTION
1.5
true
MITNSGKFGVVVVGVGRAGSVRLRDLKDPRSAAFLNLIGFVSRRELGSLDEVRQISLEDALRSQEIDVAYICSESSSHEDYIRQFLQAGKHVLVEYPMTLSFAAAQELWELAAQKGRVLHEEHVELLMEEFEFLRREVLGKELLKGSLRFTASPLEEERFGFPAFSGISRLTWLVSLFGELSLISATLEERKEDQYMKMTVQLETQNKGLLSWIEEKGPGLKRNRYVNFQFTSGSLEEVPSVGVNKNIFLKDQDIFVQKLLDQVSAEDLAAEKKRIMHCLGLASDIQKLCHQKK
A
1.A
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
NAD
1.F
true
false
663.109131
false
1
1
1lcp__1__1.B__1.J_1.K_1.M
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
B
1.B
[Zn+2]
ZN
1.J
false
false
63.928043
false
1
3
1lcp__1__1.B__1.J_1.K_1.M
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
B
1.B
CC(C)C[C@H](N)P(=O)(O)O
PLU
1.M
true
false
167.071136
false
1
3
1lcs__1__1.A__1.C
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
A
1.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.C
true
true
408.174408
true
1
1
1lcp__1__3.A__3.C_3.D_3.F
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
3.A
[Zn+2]
ZN
3.C
false
false
63.928043
false
1
3
1lcp__1__3.A__3.C_3.D_3.F
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
3.A
CC(C)C[C@H](N)P(=O)(O)O
PLU
3.F
true
false
167.071136
false
1
3
1lck__1__1.A__1.B
train
1lck
X-RAY DIFFRACTION
2.5
true
MGSNPPASPLQDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANSLEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQT
A
1.A
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O
GLU-GLY-GLN-PTR-GLN-PRO-GLN-PRO-ALA
1.B
true
false
1,096.422607
false
1
1
1lcp__1__2.A__2.C_2.D_2.F
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
2.A
[Zn+2]
ZN
2.C
false
false
63.928043
false
1
3
1lcp__1__2.A__2.C_2.D_2.F
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
2.A
CC(C)C[C@H](N)P(=O)(O)O
PLU
2.F
true
false
167.071136
false
1
3
1lcp__1__1.A__1.C_1.D_1.F
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
1.A
[Zn+2]
ZN
1.C
false
false
63.928043
false
1
3
1lcp__1__1.A__1.C_1.D_1.F
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
A
1.A
CC(C)C[C@H](N)P(=O)(O)O
PLU
1.F
true
false
167.071136
false
1
3
1lcs__3__1.B__1.E
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.E
true
true
408.174408
false
1
1
1lcs__2__1.B__1.F
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
NAG-NAG-MAN-BMA-NDG
1.F
true
true
935.359436
false
1
1
1lcp__1__3.B__3.J_3.K_3.M
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
B
3.B
[Zn+2]
ZN
3.J
false
false
63.928043
false
1
3
1lcp__1__3.B__3.J_3.K_3.M
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
B
3.B
CC(C)C[C@H](N)P(=O)(O)O
PLU
3.M
true
false
167.071136
false
1
3
1lcp__1__2.B__2.J_2.K_2.M
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
B
2.B
[Zn+2]
ZN
2.J
false
false
63.928043
false
1
3
1lcp__1__2.B__2.J_2.K_2.M
train
1lcp
X-RAY DIFFRACTION
1.65
true
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA...
B
2.B
CC(C)C[C@H](N)P(=O)(O)O
PLU
2.M
true
false
167.071136
false
1
3
1lcs__2__1.B__1.E
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.E
true
true
408.174408
false
1
1
1lcs__3__1.B__1.F
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
NAG-NAG-MAN-BMA-NDG
1.F
true
true
935.359436
false
1
1
1lcs__3__2.A__2.D
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
A
2.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
2.D
true
true
408.174408
true
1
1
1lcs__3__2.B__2.E
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
2.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
2.E
true
true
408.174408
false
1
1
1lcs__1__1.A__1.D
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
A
1.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.D
true
true
408.174408
true
1
1
1lcs__3__3.A__3.C
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
A
3.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
3.C
true
true
408.174408
true
1
1
1lcs__4__1.B__1.F
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
NAG-NAG-MAN-BMA-NDG
1.F
true
true
935.359436
false
1
1
1lcu__1__1.A__1.C_1.H_1.I
train
1lcu
X-RAY DIFFRACTION
3.5
true
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVVMGQGDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPST...
A
1.A
[Ca+2]
CA
1.C
false
false
39.961494
false
1
3
1lcu__1__1.A__1.C_1.H_1.I
train
1lcu
X-RAY DIFFRACTION
3.5
true
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVVMGQGDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPST...
A
1.A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
ATP
1.H
true
false
506.995758
false
1
3
1lcu__1__1.A__1.C_1.H_1.I
train
1lcu
X-RAY DIFFRACTION
3.5
true
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVVMGQGDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPST...
A
1.A
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
LAR
1.I
true
false
421.192291
false
1
3
1lcs__4__2.A__2.D
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
A
2.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
2.D
true
true
408.174408
true
1
1
1lcf__1__1.A__1.D_1.F
train
1lcf
X-RAY DIFFRACTION
2
true
GRRRSVQWCAVSNPEATKCFQWQRNMRKVRGPPVSCLKRDSPIQCIQAIAENRADAVTLDGGFIYEAGLAPYKLRPVAAEVYGTERQPRTHYYAVAVVKKGGSFQLNELQGLKSCHTGLRRTAGWNVPIGTLRPFLNWTGPPEPIEAAVARFFSASCVPGADKGQFPNLCRLCAGTGENKCAFSSQEPYFSYSGAFKCLKDGAGDVAFIRESTVFEDLSDEAERDEYELLCPDNTRKPVDKFKDCHLARVPSHAVVARSVNGKEDAIWNLLRQAQEKFGKDKSPKFQLFGSPSGQKDLLFKDSAIGFSRVPPRIDSGLYL...
A
1.A
[Cu+2]
CU
1.D
false
false
62.928501
false
1
2
1lcf__1__1.A__1.D_1.F
train
1lcf
X-RAY DIFFRACTION
2
true
GRRRSVQWCAVSNPEATKCFQWQRNMRKVRGPPVSCLKRDSPIQCIQAIAENRADAVTLDGGFIYEAGLAPYKLRPVAAEVYGTERQPRTHYYAVAVVKKGGSFQLNELQGLKSCHTGLRRTAGWNVPIGTLRPFLNWTGPPEPIEAAVARFFSASCVPGADKGQFPNLCRLCAGTGENKCAFSSQEPYFSYSGAFKCLKDGAGDVAFIRESTVFEDLSDEAERDEYELLCPDNTRKPVDKFKDCHLARVPSHAVVARSVNGKEDAIWNLLRQAQEKFGKDKSPKFQLFGSPSGQKDLLFKDSAIGFSRVPPRIDSGLYL...
A
1.A
O=C([O-])C(=O)[O-]
OXL
1.F
true
false
87.980759
false
1
2
1lcs__4__1.B_2.A__1.E
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
1.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
1.E
true
true
408.174408
true
2
1
1lcs__4__2.A__2.C
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
A
2.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
2.C
true
true
408.174408
true
1
1
1lcs__3__2.B__2.F
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
B
2.B
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
NAG-NAG-MAN-BMA-NDG
2.F
true
true
935.359436
false
1
1
1lcv__1__1.A_2.B__1.C
train
1lcv
X-RAY DIFFRACTION
2.3
true
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
A
1.A
O=C(O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
SNR
1.C
true
false
230.07251
false
2
1
1lcs__3__2.A__2.C
train
1lcs
X-RAY DIFFRACTION
2.5
true
NPSPHQVYNVTWTITNLVTGTKANATSMLGTLTDAFPTMYFDLCDIIGNTWNPSDQEPFPGYGCDQPMRRWQQRNTPFYVCPGHANRKQCGGPQDGFCAVWGCETTGETYWRPTSSWDYITVKKGVTQGIYQCSGGGWCGPCYDKAVHSSTTGASEGGRCNPLILQFTQKGRQTSWDGPKSWGLRLYRSGYDPIALFSVSRQVMTITPPQA
A
2.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
NAG-NAG
2.C
true
true
408.174408
true
1
1
1lcu__1__1.B__1.J_1.L_1.M
train
1lcu
X-RAY DIFFRACTION
3.5
true
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVVMGQGDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPST...
B
1.B
[Ca+2]
CA
1.J
false
false
39.961494
false
1
3