Datasets:
Synthyra
/
PLINDER

Dataset card Data Studio Files
xet
 Community
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
1ktp__2__4.A_4.B__4.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
4.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
4.D
true
true
588.2948
true
2
1
1ktp__2__4.A_4.B__4.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
4.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
4.D
true
true
588.2948
true
2
1
1ktp__3__3.A_3.B__3.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
3.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
3.D
true
true
588.2948
true
2
1
1ktp__3__3.A_3.B__3.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
3.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
3.D
true
true
588.2948
true
2
1
1ktp__3__3.A_3.B__3.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
3.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
3.E
true
true
588.2948
false
2
1
1ktp__3__3.A_3.B__3.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
3.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
3.E
true
true
588.2948
false
2
1
1ktp__4__1.A_1.B_2.A__1.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
1.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
1.E
true
true
588.2948
false
3
1
1ktp__4__1.A_1.B_2.A__1.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
1.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
1.E
true
true
588.2948
false
3
1
1ktp__4__1.A_1.B__1.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
1.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
1.D
true
true
588.2948
true
2
1
1ktp__4__1.A_1.B__1.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
1.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
1.D
true
true
588.2948
true
2
1
1ktp__4__1.A_1.B__1.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
1.A
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
1.C
true
true
582.247864
false
2
1
1ktp__4__1.A_1.B__1.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
1.B
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
1.C
true
true
582.247864
false
2
1
1ktp__3__2.A_2.B__2.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
2.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.E
true
true
588.2948
false
2
1
1ktp__3__2.A_2.B__2.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
2.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.E
true
true
588.2948
false
2
1
1ktp__5__1.B_2.A__2.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
1.B
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
2.C
true
true
582.247864
true
2
1
1ktp__5__1.B_2.A__2.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
2.A
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
2.C
true
true
582.247864
true
2
1
1ktp__4__2.A_2.B__2.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
2.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.D
true
true
588.2948
true
2
1
1ktp__4__2.A_2.B__2.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
2.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.D
true
true
588.2948
true
2
1
1ktp__4__2.A_2.B__2.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
2.A
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
2.C
true
true
582.247864
false
2
1
1ktp__4__2.A_2.B__2.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
2.B
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
2.C
true
true
582.247864
false
2
1
1ktp__5__1.B__1.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
1.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
1.D
true
true
588.2948
true
1
1
1ktp__4__1.A_2.A_2.B__2.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
1.A
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.E
true
true
588.2948
false
3
1
1ktp__4__1.A_2.A_2.B__2.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
2.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.E
true
true
588.2948
false
3
1
1kui__1__1.A_1.B__1.B_1.C
train
1kui
X-RAY DIFFRACTION
1.5
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCDTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)O
PCA-GLN-TRP
1.B
true
false
443.180481
false
2
2
1kui__1__1.A_1.B__1.B_1.C
train
1kui
X-RAY DIFFRACTION
1.5
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCDTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
[Cd+2]
CD
1.C
false
false
113.90226
false
2
2
1kui__1__1.A_1.B__1.B_1.C
train
1kui
X-RAY DIFFRACTION
1.5
true
QQW
B
1.B
[Cd+2]
CD
1.C
false
false
113.90226
false
2
2
1kug__2__2.A_2.B__2.B_2.C
train
1kug
X-RAY DIFFRACTION
1.37
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCTTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
2.A
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC(=O)N1)C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)O
PCA-ASN-TRP
2.B
true
false
427.14917
true
2
2
1kug__2__2.A_2.B__2.B_2.C
train
1kug
X-RAY DIFFRACTION
1.37
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCTTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
2.A
[Cd+2]
CD
2.C
false
false
113.90226
true
2
2
1kug__2__2.A_2.B__2.B_2.C
train
1kug
X-RAY DIFFRACTION
1.37
true
QNW
B
2.B
[Cd+2]
CD
2.C
false
false
113.90226
true
2
2
1kug__2__1.A_1.B__1.B_1.C
train
1kug
X-RAY DIFFRACTION
1.37
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCTTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC(=O)N1)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)O
PCA-ASN-TRP
1.B
true
false
427.14917
true
2
2
1kug__2__1.A_1.B__1.B_1.C
train
1kug
X-RAY DIFFRACTION
1.37
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCTTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
[Cd+2]
CD
1.C
false
false
113.90226
true
2
2
1kug__2__1.A_1.B__1.B_1.C
train
1kug
X-RAY DIFFRACTION
1.37
true
QNW
B
1.B
[Cd+2]
CD
1.C
false
false
113.90226
true
2
2
1ktw__1__1.A__1.C
train
1ktw
X-RAY DIFFRACTION
2
true
VSPKTYKDADFYVAPTQQDVNYDLVDDFGANGNDTSDDSNALQRAINAISRKPNGGTLLIPNGTYHFLGIQMKSNVHIRVESDVIIKPTWNGDGKNHRLFEVGVNNIVRNFSFQGLGNGFLVDFKDSRDKNLAVFKLGDVRNYKISNFTIDDNKTIFASILVDVTERNGRLHWSRNGIIERIKQNNALFGYGLIQTYGADNILFRNLHSEGGIALRMETDNLLMKNYKQGGIRNIFADNIRCSKGLAAVMFGPHFMKNGDVQVTNVSSVSCGSAVRSDSGFVELFSPTDEVHTRQSWKQAVESKLGRGCAQTPYARGNGG...
A
1.A
O=S(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@H](O)O[C@@H]1CO
G4S-DGS
1.C
true
false
484.019287
false
1
1
1ktp__5__2.B__2.D
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
2.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.D
true
true
588.2948
true
1
1
1ktp__5__1.B__1.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
1.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
1.E
true
true
588.2948
false
1
1
1ku6__1__1.A__1.C
train
1ku6
X-RAY DIFFRACTION
2.5
true
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGD...
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.C
true
true
221.089935
false
1
1
1ktp__5__2.B__2.E
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
2.B
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
CYC
2.E
true
true
588.2948
false
1
1
1ktt__1__1.B__1.D
train
1ktt
X-RAY DIFFRACTION
2.1
true
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
B
1.B
Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
C02
1.D
true
false
419.141602
true
1
1
1kts__1__1.B__1.D
train
1kts
X-RAY DIFFRACTION
2.4
true
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE
B
1.B
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1
C24
1.D
true
false
499.233185
false
1
1
1ku6__2__2.A__2.C
train
1ku6
X-RAY DIFFRACTION
2.5
true
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGD...
A
2.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
2.C
true
true
221.089935
false
1
1
1ktr__1__1.A__1.B
train
1ktr
X-RAY DIFFRACTION
2.7
true
DYKDILMTQTPSSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVPFTFGSGTKLEIKRGGGGSGGGGSGGGGSGGGGSQVQLQQSGPEDVKPGASVKISCKASGYTFTDYYMNWVKQSPGKGLEWIGDINPNNGGTSYNQKFKGRATLTVDKSSSTAYMELRSLTSEDSSVYYCESQSGAYWGQGTTVTVSA
A
1.A
C[C@H](N)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O
HIS-HIS-HIS-HIS
1.B
true
false
500.224426
true
1
1
1kug__1__1.A_1.B__1.B_1.C
train
1kug
X-RAY DIFFRACTION
1.37
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCTTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
NC(=O)C[C@H](NC(=O)[C@@H]1C=CC(=O)N1)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)O
PCA-ASN-TRP
1.B
true
false
427.14917
true
2
2
1kug__1__1.A_1.B__1.B_1.C
train
1kug
X-RAY DIFFRACTION
1.37
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCTTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
[Cd+2]
CD
1.C
false
false
113.90226
true
2
2
1kug__1__1.A_1.B__1.B_1.C
train
1kug
X-RAY DIFFRACTION
1.37
true
QNW
B
1.B
[Cd+2]
CD
1.C
false
false
113.90226
true
2
2
1ktw__1__1.A__1.D
train
1ktw
X-RAY DIFFRACTION
2
true
VSPKTYKDADFYVAPTQQDVNYDLVDDFGANGNDTSDDSNALQRAINAISRKPNGGTLLIPNGTYHFLGIQMKSNVHIRVESDVIIKPTWNGDGKNHRLFEVGVNNIVRNFSFQGLGNGFLVDFKDSRDKNLAVFKLGDVRNYKISNFTIDDNKTIFASILVDVTERNGRLHWSRNGIIERIKQNNALFGYGLIQTYGADNILFRNLHSEGGIALRMETDNLLMKNYKQGGIRNIFADNIRCSKGLAAVMFGPHFMKNGDVQVTNVSSVSCGSAVRSDSGFVELFSPTDEVHTRQSWKQAVESKLGRGCAQTPYARGNGG...
A
1.A
O=S(=O)(O)O[C@@H]1[C@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@H]4O[C@@H]5CO[C@@H]([C@H]5O)[C@H]4OS(=O)(=O)O)[C@H]3O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@H](O)O[C@@H]1CO
G4S-DGS-G4S-DGS
1.D
true
false
950.028015
false
1
1
1ku6__2__1.A__1.C
train
1ku6
X-RAY DIFFRACTION
2.5
true
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGD...
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.C
true
true
221.089935
false
1
1
1kuk__1__1.A_1.B__1.B_1.C
train
1kuk
X-RAY DIFFRACTION
1.45
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCDTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
NCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)O
PCA-LYS-TRP
1.B
true
false
443.216858
true
2
2
1kuk__1__1.A_1.B__1.B_1.C
train
1kuk
X-RAY DIFFRACTION
1.45
true
EQQRFPQRYIELAIVVDHGMYTKYSSNFKKIRKRVHQMVSNINEMCRPLNIAITLALLDVWSEKDFITVQADAPTTAGLFGDWRERVLLKKKNHDHAQLLTDTNFARNTIGWAYVGRMCDEKYSVAVVKDHSSKVFMVAVTMTHELGHNLGMEHDDKDKCKCDTCIMSAVISDKQSKLFSDCSKDYYQTFLTNDNPQCILNAP
A
1.A
[Cd+2]
CD
1.C
false
false
113.90226
true
2
2
1kuk__1__1.A_1.B__1.B_1.C
train
1kuk
X-RAY DIFFRACTION
1.45
true
QKW
B
1.B
[Cd+2]
CD
1.C
false
false
113.90226
true
2
2
1kuj__1__1.E__1.K
train
1kuj
X-RAY DIFFRACTION
2
true
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
E
1.E
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
MMA
1.K
true
false
194.079041
false
1
1
1kuj__1__1.A__1.I
train
1kuj
X-RAY DIFFRACTION
2
true
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
A
1.A
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
MMA
1.I
true
false
194.079041
false
1
1
1kuv__1__1.A__1.C
train
1kuv
X-RAY DIFFRACTION
2
true
MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR
A
1.A
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccc(Br)cc12
CA5
1.C
true
false
1,045.120728
false
1
1
1kuj__1__1.C__1.J
train
1kuj
X-RAY DIFFRACTION
2
true
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
C
1.C
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
MMA
1.J
true
false
194.079041
true
1
1
1ktp__5__2.B_3.A__3.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMSEIAGYFDRAAAAVA
B
2.B
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
3.C
true
true
582.247864
true
2
1
1ktp__5__2.B_3.A__3.C
train
1ktp
X-RAY DIFFRACTION
1.6
true
MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMITYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALS
A
3.A
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
BLA
3.C
true
true
582.247864
true
2
1
1kux__1__1.A__1.B
train
1kux
X-RAY DIFFRACTION
1.8
true
MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR
A
1.A
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc1c[nH]c2ccccc12
CA3
1.B
true
false
1,009.257141
false
1
1
1kuj__1__1.G__1.L
train
1kuj
X-RAY DIFFRACTION
2
true
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHKSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
G
1.G
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
MMA
1.L
true
false
194.079041
true
1
1
1kuy__1__1.A__1.B
train
1kuy
X-RAY DIFFRACTION
2.4
true
MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR
A
1.A
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12
COT
1.B
true
false
967.210144
false
1
1
1kv2__1__1.A__1.B
train
1kv2
X-RAY DIFFRACTION
2.8
true
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA...
A
1.A
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
B96
1.B
true
false
527.289612
false
1
1
1kvk__1__1.A__1.B_1.C
train
1kvk
X-RAY DIFFRACTION
2.4
true
MLSEVLLVSAPGKVILHGEHAVVHGKVALAVALNLRTFLVLRPQSNGKVSLNLPNVGIKQVWDVATLQLLDTGFLEQGDVPAPTLEQLEKLKKVAGLPRDCVGNEGLSLLAFLYLYLAICRKQRTLPSLDIMVWSELPPGAGLGSSAAYSVCVAAALLTACEEVTNPLKDRGSIGSWPEEDLKSINKWAYEGERVIHGNPSGVDNSVSTWGGALRYQQGKMSSLKRLPALQILLTNTKVPRSTKALVAGVRSRLIKFPEIMAPLLTSIDAISLECERVLGEMAAAPVPEQYLVLEELMDMNQHHLNALGVGHASLDQLCQ...
A
1.A
[Mg+2]
MG
1.B
false
false
23.983944
true
1
2
1kvk__1__1.A__1.B_1.C
train
1kvk
X-RAY DIFFRACTION
2.4
true
MLSEVLLVSAPGKVILHGEHAVVHGKVALAVALNLRTFLVLRPQSNGKVSLNLPNVGIKQVWDVATLQLLDTGFLEQGDVPAPTLEQLEKLKKVAGLPRDCVGNEGLSLLAFLYLYLAICRKQRTLPSLDIMVWSELPPGAGLGSSAAYSVCVAAALLTACEEVTNPLKDRGSIGSWPEEDLKSINKWAYEGERVIHGNPSGVDNSVSTWGGALRYQQGKMSSLKRLPALQILLTNTKVPRSTKALVAGVRSRLIKFPEIMAPLLTSIDAISLECERVLGEMAAAPVPEQYLVLEELMDMNQHHLNALGVGHASLDQLCQ...
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.C
true
false
506.995758
true
1
2
1kv9__1__1.A__1.D
train
1kv9
X-RAY DIFFRACTION
1.9
true
AGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQA...
A
1.A
CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4
HEC
1.D
true
true
618.192932
true
1
1
1kv1__1__1.A__1.B
train
1kv1
X-RAY DIFFRACTION
2.5
true
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA...
A
1.A
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
BMU
1.B
true
false
306.124725
false
1
1
1kvk__1__2.A__2.B_2.C
train
1kvk
X-RAY DIFFRACTION
2.4
true
MLSEVLLVSAPGKVILHGEHAVVHGKVALAVALNLRTFLVLRPQSNGKVSLNLPNVGIKQVWDVATLQLLDTGFLEQGDVPAPTLEQLEKLKKVAGLPRDCVGNEGLSLLAFLYLYLAICRKQRTLPSLDIMVWSELPPGAGLGSSAAYSVCVAAALLTACEEVTNPLKDRGSIGSWPEEDLKSINKWAYEGERVIHGNPSGVDNSVSTWGGALRYQQGKMSSLKRLPALQILLTNTKVPRSTKALVAGVRSRLIKFPEIMAPLLTSIDAISLECERVLGEMAAAPVPEQYLVLEELMDMNQHHLNALGVGHASLDQLCQ...
A
2.A
[Mg+2]
MG
2.B
false
false
23.983944
true
1
2
1kvk__1__2.A__2.B_2.C
train
1kvk
X-RAY DIFFRACTION
2.4
true
MLSEVLLVSAPGKVILHGEHAVVHGKVALAVALNLRTFLVLRPQSNGKVSLNLPNVGIKQVWDVATLQLLDTGFLEQGDVPAPTLEQLEKLKKVAGLPRDCVGNEGLSLLAFLYLYLAICRKQRTLPSLDIMVWSELPPGAGLGSSAAYSVCVAAALLTACEEVTNPLKDRGSIGSWPEEDLKSINKWAYEGERVIHGNPSGVDNSVSTWGGALRYQQGKMSSLKRLPALQILLTNTKVPRSTKALVAGVRSRLIKFPEIMAPLLTSIDAISLECERVLGEMAAAPVPEQYLVLEELMDMNQHHLNALGVGHASLDQLCQ...
A
2.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
2.C
true
false
506.995758
true
1
2
1kv5__1__1.A_1.B__1.C
train
1kv5
X-RAY DIFFRACTION
1.65
true
MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALISSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ
A
1.A
O=C(O)COP(=O)(O)O
PGA
1.C
true
false
155.982376
true
2
1
1kvl__1__1.A__1.E
train
1kvl
X-RAY DIFFRACTION
1.53
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGGVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
A
1.A
CC1=C(C(=O)O)N[C@H]([C@H](NC(=O)Cc2cccs2)C(=O)O)SC1
KCP
1.E
true
true
356.050049
false
1
1
1kvo__1__1.A__1.G_1.I
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
A
1.A
[Ca+2]
CA
1.G
false
false
39.961494
false
1
2
1kvo__1__1.A__1.G_1.I
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
A
1.A
O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
OAP
1.I
true
false
503.24942
false
1
2
1kvl__1__1.A__1.C_1.F
train
1kvl
X-RAY DIFFRACTION
1.53
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGGVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
A
1.A
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
CLS
1.F
true
false
396.044983
false
1
2
1kvl__2__1.B__1.G
train
1kvl
X-RAY DIFFRACTION
1.53
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGGVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
B
1.B
C=C1CSC([C@H](NC(=O)Cc2cccs2)C(=O)O)=NC1C(=O)O
THN
1.G
true
false
354.034424
true
1
1
1kv5__1__1.A_1.B__1.G
train
1kv5
X-RAY DIFFRACTION
1.65
true
MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALISSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ
A
1.A
O=C(O)COP(=O)(O)O
PGA
1.G
true
false
155.982376
true
2
1
1kvm__2__1.B__1.D
train
1kvm
X-RAY DIFFRACTION
2.06
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG...
B
1.B
C=C1CS[C@H]([C@@H](C=O)NC(=O)Cc2cccs2)N=C1C(=O)O
CEO
1.D
true
true
338.03949
false
1
1
1kvo__3__1.E__1.S_1.U
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
E
1.E
[Ca+2]
CA
1.S
false
false
39.961494
false
1
2
1kvo__3__1.E__1.S_1.U
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
E
1.E
O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
OAP
1.U
true
false
503.24942
false
1
2
1kvo__1__1.B__1.J_1.L
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
B
1.B
[Ca+2]
CA
1.J
false
false
39.961494
false
1
2
1kvo__1__1.B__1.J_1.L
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
B
1.B
O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
OAP
1.L
true
false
503.24942
false
1
2
1kw6__1__4.A__4.B_4.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
4.A
[Fe+2]
FE2
4.B
false
false
55.933842
true
1
2
1kw6__1__4.A__4.B_4.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
4.A
Oc1cccc(-c2ccccc2)c1O
BPY
4.C
true
false
186.068085
true
1
2
1kvo__2__1.C__1.M_1.O
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
C
1.C
[Ca+2]
CA
1.M
false
false
39.961494
false
1
2
1kvo__2__1.C__1.M_1.O
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
C
1.C
O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
OAP
1.O
true
false
503.24942
false
1
2
1kvq__1__2.A__2.D_2.E
train
1kvq
X-RAY DIFFRACTION
2.15
true
MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSAATVYGDNPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDE...
A
2.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
2.D
true
false
663.109131
false
1
2
1kvq__1__2.A__2.D_2.E
train
1kvq
X-RAY DIFFRACTION
2.15
true
MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSAATVYGDNPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDE...
A
2.A
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
UPG
2.E
true
false
566.054993
false
1
2
1kw6__1__1.A__1.B_1.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
1.A
[Fe+2]
FE2
1.B
false
false
55.933842
true
1
2
1kw6__1__1.A__1.B_1.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
1.A
Oc1cccc(-c2ccccc2)c1O
BPY
1.C
true
false
186.068085
true
1
2
1kvo__3__1.F__1.V_1.X
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
F
1.F
[Ca+2]
CA
1.V
false
false
39.961494
false
1
2
1kvo__3__1.F__1.V_1.X
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
F
1.F
O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
OAP
1.X
true
false
503.24942
false
1
2
1kvq__1__1.A__1.D_1.E
train
1kvq
X-RAY DIFFRACTION
2.15
true
MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSAATVYGDNPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDE...
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.D
true
false
663.109131
false
1
2
1kvq__1__1.A__1.D_1.E
train
1kvq
X-RAY DIFFRACTION
2.15
true
MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSAATVYGDNPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDE...
A
1.A
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
UPG
1.E
true
false
566.054993
false
1
2
1kw6__1__2.A__2.B_2.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
2.A
[Fe+2]
FE2
2.B
false
false
55.933842
true
1
2
1kw6__1__2.A__2.B_2.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
2.A
Oc1cccc(-c2ccccc2)c1O
BPY
2.C
true
false
186.068085
true
1
2
1kvo__2__1.D__1.P_1.R
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
D
1.D
[Ca+2]
CA
1.P
false
false
39.961494
false
1
2
1kvo__2__1.D__1.P_1.R
train
1kvo
X-RAY DIFFRACTION
2
true
NLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDATDRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFARNKTTYNKKYQYYSNKHCRGSTPRC
D
1.D
O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
OAP
1.R
true
false
503.24942
false
1
2
1kw8__1__7.A__7.B_7.C_7.D
train
1kw8
X-RAY DIFFRACTION
2
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
7.A
[Fe+2]
FE2
7.B
false
false
55.933842
false
1
3
1kw8__1__7.A__7.B_7.C_7.D
train
1kw8
X-RAY DIFFRACTION
2
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
7.A
Oc1cccc(-c2ccccc2)c1O
BPY
7.D
true
false
186.068085
false
1
3
1kw6__1__6.A__6.B_6.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
6.A
[Fe+2]
FE2
6.B
false
false
55.933842
true
1
2
1kw6__1__6.A__6.B_6.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
6.A
Oc1cccc(-c2ccccc2)c1O
BPY
6.C
true
false
186.068085
true
1
2
1kvr__1__1.A__1.F_1.H
train
1kvr
X-RAY DIFFRACTION
1.9
true
MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSAATVYGDQPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDE...
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
2
1kw6__1__8.A__8.B_8.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
8.A
[Fe+2]
FE2
8.B
false
false
55.933842
true
1
2
1kw6__1__8.A__8.B_8.C
train
1kw6
X-RAY DIFFRACTION
1.45
true
SIERLGYLGFAVKDVPAWDHFLTKSVGLMAAGSAGDAALYRADQRAWRIAVQPGELDDLAYAGLEVDDAAALERMADKLRQAGVAFTRGDEALMQQRKVMGLLCLQDPFGLPLEIYYGPAEIFHEPFLPSAPVSGFVTGDQGIGHFVRCVPDTAKAMAFYTEVLGFVLSDIIDIQMGPETSVPAHFLHCNGRHHTIALAAFPIPKRIHHFMLQANTIDDVGYAFDRLDAAGRITSLLGRHTNDQTLSFYADTPSPMIEVEFGWGPRTVDSSWTVARHSRTAMWGHKSVRGQR
A
8.A
Oc1cccc(-c2ccccc2)c1O
BPY
8.C
true
false
186.068085
true
1
2