RosettaCommons/BELKA-DEL-Experimental-BenchmarkData

6,227

2M5P

SOLUTION NMR

2013-03-03

2013-03-27

null

2M5P

3

null

experimental

null

Homo sapiens

Glucagon

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,228

4JQ4

X-RAY DIFFRACTION

2013-03-19

2014-04-02

IMN

96,000

IC50

nM

4JQ4

12

1.52

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

Aldo-keto reductase family 1 member C2

1

IMN

INDOMETHACIN

Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O

HSA

357.793

6,247

4RT7

X-RAY DIFFRACTION

2014-11-13

2015-04-22

P30

0.51

IC50

nM

4RT7

1

3.1

experimental

10.1158/2159-8290.CD-15-0060

Spodoptera frugiperda

Homo sapiens

Receptor-type tyrosine-protein kinase FLT3

1

P30

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea

CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6

HSA

560.68

6,289

4TUS

X-RAY DIFFRACTION

2014-06-24

2014-10-01

null

4TUS

6

2.42

experimental

10.1074/jbc.M114.605451

null

Homo sapiens

DNA (5'-D(P*GP*TP*GP*GP*G)-3')

4

CPT

Cisplatin

[NH3][Pt]([NH3])(Cl)Cl

HSA

300.046

6,293

5HKG

X-RAY DIFFRACTION

2016-01-14

2016-10-05

RAP

0.2

Kd

nM

5HKG

8

1.5

experimental

10.1002/pro.3051

synthetic construct

Homo sapiens

Peptidyl-prolyl cis-trans isomerase FKBP1B

1

RAP

RAPAMYCIN IMMUNOSUPPRESSANT DRUG

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC

HSA

914.187

6,296

6I2I

ELECTRON MICROSCOPY

2018-11-01

2019-08-28

null

6I2I

5

3.6

experimental

10.1126/scisignal.aaw2939

null

Homo sapiens

Tubulin beta chain

2

GTP

GUANOSINE-5'-TRIPHOSPHATE

c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

HSA

523.181

6,300

6MLR

ELECTRON MICROSCOPY

2018-09-27

2019-05-01

TA1

520

EC50

nM

6MLR

4

4.2

experimental

10.1016/j.devcel.2019.04.001

Escherichia coli BL21(DE3)

Homo sapiens

Kinesin-like protein KIF7

3

ANP

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N

HSA

506.198

6,304

6U6B

X-RAY DIFFRACTION

2019-08-29

2020-09-09

null

6U6B

6

3.108

experimental

10.1042/BCJ20190906

null

Homo sapiens

DNA (5'-D(P*GP*TP*GP*GP*G)-3')

4

CPT

Cisplatin

[NH3][Pt]([NH3])(Cl)Cl

HSA

300.046

6,308

6VLT

X-RAY DIFFRACTION

2020-01-25

2020-09-30

null

6VLT

27

3.12

experimental

10.1124/molpharm.120.000042

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

HEM

PROTOPORPHYRIN IX CONTAINING FE

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O

HSA

616.499

6,309

6VLT

X-RAY DIFFRACTION

2020-01-25

2020-09-30

null

6VLT

27

3.12

experimental

10.1124/molpharm.120.000042

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

LSN

[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl

HSA

422.92

6,310

6VLT

X-RAY DIFFRACTION

2020-01-25

2020-09-30

null

6VLT

27

3.12

experimental

10.1124/molpharm.120.000042

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

CM5

5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE

C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O

HSA

494.578

6,312

6ZPI

ELECTRON MICROSCOPY

2020-07-08

2020-12-30

null

6ZPI

6

4.5

experimental

10.7554/eLife.61481

null

Sus scrofa

Tubulin beta chain

3

TA1

TAXOL

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C

HSA

853.918

6,319

6RUV

X-RAY DIFFRACTION

2019-05-29

2019-08-21

null

6RUV

23

6.15

experimental

10.3389/fimmu.2019.02007

Escherichia coli

Lama glama

Nanobody hFPNb1

1

MAN

alpha-D-mannopyranose

C(C1C(C(C(C(O1)O)O)O)O)O

HSA

180.156

6,326

1PWY

X-RAY DIFFRACTION

2003-07-02

2004-03-23

AC2

180,000

Ki

nM

1PWY

4

2.8

experimental

10.1016/S0006-291X(03)01433-5

Escherichia coli

Homo sapiens

Purine nucleoside phosphorylase

1

AC2

9-HYROXYETHOXYMETHYLGUANINE

c1nc2c(n1COCCO)N=C(NC2=O)N

HSA

225.208

6,328

2DQY

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQY

18

3

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,329

2DQY

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQY

18

3

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

SIA

N-acetyl-alpha-neuraminic acid

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O

HSA

309.271

6,331

2DQY

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQY

18

3

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

CHD

CHOLIC ACID

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

HSA

408.579

6,332

2DQY

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQY

18

3

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,333

4ZCG

X-RAY DIFFRACTION

2015-04-15

2015-06-03

null

4ZCG

10

2.22

experimental

10.1074/jbc.M115.659680

Pichia

Homo sapiens

Gamma-glutamyltranspeptidase 1 light chain

2

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,339

5MRA

X-RAY DIFFRACTION

2016-12-22

2017-11-29

null

5MRA

12

3.74

experimental

10.1038/cddis.2017.342

Escherichia coli

Homo sapiens

Sorcin

1

DM2

DOXORUBICIN

CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O

HSA

543.525

6,340

5NKN

X-RAY DIFFRACTION

2017-03-31

2018-04-04

null

5NKN

1

2.2

experimental

10.1515/hsz-2018-0342

Escherichia coli

Homo sapiens

Neutrophil gelatinase-associated lipocalin

1

LOC

N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide

CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

HSA

399.443

6,341

5V4Q

X-RAY DIFFRACTION

2017-03-10

2017-04-19

null

5V4Q

10

2.2

experimental

10.1002/pro.3172

Komagataella pastoris

Homo sapiens

Gamma-glutamyltranspeptidase 1 light chain

2

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,345

7YXC

X-RAY DIFFRACTION

2022-02-15

2022-12-07

null

7YXC

4

2.25

experimental

10.1093/nar/gkac1119

synthetic construct

Homo sapiens

SHP NR Box 1 Peptide

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

6,348

8HBF

ELECTRON MICROSCOPY

2022-10-28

2023-04-19

null

8HBF

6

3.1

experimental

10.1016/j.niox.2023.03.002

Spodoptera frugiperda

Homo sapiens

Guanylate cyclase soluble subunit beta-1

2

G2P

PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER

c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N

HSA

521.209

6,353

8RH7

ELECTRON MICROSCOPY

2023-12-15

2024-08-28

null

8RH7

61

2.78

experimental

null

Homo sapiens

Gamma-aminobutyric acid receptor subunit rho-1

1

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,356

8RH7

ELECTRON MICROSCOPY

2023-12-15

2024-08-28

null

8RH7

61

2.78

experimental

null

Homo sapiens

Gamma-aminobutyric acid receptor subunit rho-1

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

6,359

9C0G

ELECTRON MICROSCOPY

2024-05-25

2025-02-12

null

9C0G

6

2.6

experimental

10.1038/s44318-025-00368-6

Homo sapiens

Solute carrier family 12 member 2

1

A1ATU

Torasemide

Cc1cccc(c1)Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C

HSA

348.428

6,362

1HWL

X-RAY DIFFRACTION

2001-01-09

2001-05-11

null

1HWL

7

2.1

experimental

10.1126/science.1059344

Escherichia coli

Homo sapiens

HMG-COA REDUCTASE

1

ADP

ADENOSINE-5'-DIPHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

HSA

427.203

6,363

1HWL

X-RAY DIFFRACTION

2001-01-09

2001-05-11

null

1HWL

7

2.1

experimental

10.1126/science.1059344

Escherichia coli

Homo sapiens

HMG-COA REDUCTASE

1

FBI

7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC ACID

CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O

HSA

483.562

6,374

2DQZ

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQZ

23

2.8

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,375

2DQZ

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQZ

23

2.8

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

SIA

N-acetyl-alpha-neuraminic acid

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O

HSA

309.271

6,378

2DQZ

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQZ

23

2.8

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,379

2DQZ

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQZ

23

2.8

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

HTQ

HOMOTROPINE

CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O

HSA

275.348

6,380

2DQZ

X-RAY DIFFRACTION

2006-06-02

2006-08-29

null

2DQZ

23

2.8

experimental

10.1016/j.jmb.2006.08.025

Spodoptera frugiperda

Homo sapiens

Liver carboxylesterase 1

1

COA

COENZYME A

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

HSA

767.541

6,381

4Z9O

X-RAY DIFFRACTION

2015-04-10

2015-06-03

null

4Z9O

11

2.3

experimental

10.1074/jbc.M115.659680

Pichia

Homo sapiens

Gamma-glutamyltranspeptidase 1

2

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,385

4ZC6

X-RAY DIFFRACTION

2015-04-15

2015-06-03

null

4ZC6

10

2.1

experimental

10.1074/jbc.M115.659680

Pichia

Homo sapiens

Gamma-glutamyltranspeptidase 1 light chain

2

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,389

5XG4

X-RAY DIFFRACTION

2017-04-11

2017-07-26

QUE

20,000

IC50

nM

5XG4

2

3

experimental

10.1039/c6fo01825d

Komagataella pastoris

Homo sapiens

Urokinase-type plasminogen activator

1

PG6

1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE

COCCOCCOCCOCCOCCOC

HSA

266.334

6,391

7YXD

X-RAY DIFFRACTION

2022-02-15

2022-12-07

null

7YXD

5

2.3

experimental

10.1093/nar/gkac1119

synthetic construct

Homo sapiens

SHP NR Box 1 Peptide

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

6,393

7YXN

X-RAY DIFFRACTION

2022-02-16

2022-12-07

null

7YXN

6

2.46

experimental

10.1093/nar/gkac1119

null

Homo sapiens

SHP NR Box 1 Peptide

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

6,395

7YXP

X-RAY DIFFRACTION

2022-02-16

2022-12-07

null

7YXP

3

3.36

experimental

10.1093/nar/gkac1119

null

Homo sapiens

SHP NR Box 1 Peptide

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

6,397

8RH4

ELECTRON MICROSCOPY

2023-12-14

2024-08-28

null

8RH4

62

2.52

experimental

null

Homo sapiens

Gamma-aminobutyric acid receptor subunit rho-1

1

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,401

8RH4

ELECTRON MICROSCOPY

2023-12-14

2024-08-28

null

8RH4

62

2.52

experimental

null

Homo sapiens

Gamma-aminobutyric acid receptor subunit rho-1

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

6,403

8STE

ELECTRON MICROSCOPY

2023-05-10

2023-05-17

null

8STE

2

3.34

experimental

10.1126/sciadv.abq0952

Homo sapiens

Solute carrier family 12 member 2

1

FUN

5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID

c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl

HSA

330.749

6,404

1H2U

X-RAY DIFFRACTION

2002-08-16

2002-10-17

null

1H2U

4

2.4

experimental

10.1093/EMBOJ/CDF538

Escherichia coli BL21

Homo sapiens

20 KDA NUCLEAR CAP BINDING PROTEIN

2

GDP

GUANOSINE-5'-DIPHOSPHATE

c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

HSA

443.202

6,406

8JXS

ELECTRON MICROSCOPY

2023-07-01

2024-09-04

null

8JXS

1

3

experimental

10.1016/j.neuron.2024.07.003

Spodoptera frugiperda

Mus musculus

Fab 8D3 light chain

5

V6X

4-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]furo[3,2-c]pyridine

Cc1cc(ccc1c2c(ncc3n2ccn3)C)Oc4c5ccoc5ccn4

HSA

356.385

6,414

1FKJ

X-RAY DIFFRACTION

1995-08-18

1995-12-07

FK5

14

IC50

nM

1FKJ

1

1.7

experimental

10.1107/S0907444994014514

Escherichia coli

Homo sapiens

FK506 BINDING PROTEIN

1

FK5

8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN

CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

HSA

804.031

6,439

3GN8

X-RAY DIFFRACTION

2009-03-16

2009-09-22

null

3GN8

2

2.5

experimental

10.1038/nature08249

null

Nuclear receptor coactivator 2

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

6,452

5UR9

X-RAY DIFFRACTION

2017-02-09

2017-08-23

8KS

790

Ki

nM

5UR9

29

2.198003437

experimental

10.1021/acs.biochem.7b00194

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, epidermal

1

1PE

PENTAETHYLENE GLYCOL

C(COCCOCCOCCOCCO)O

HSA

238.28

6,456

6JQR

X-RAY DIFFRACTION

2019-04-01

2019-11-20

C6F

2

IC50

nM

6JQR

8

2.2

experimental

10.18632/oncotarget.27222

null

Homo sapiens

Receptor-type tyrosine-protein kinase FLT3,Receptor-type tyrosine-protein kinase FLT3

1

C6F

6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5

HSA

552.724

6,470

7D9R

ELECTRON MICROSCOPY

2020-10-14

2021-08-11

null

7D9R

5

3.7

experimental

10.1038/s41467-021-25617-0

Spodoptera frugiperda

Homo sapiens

Guanylate cyclase soluble subunit beta-1

2

G2P

PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER

c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N

HSA

521.209

6,474

7N3N

ELECTRON MICROSCOPY

2021-06-01

2022-09-28

null

7N3N

2

3.33

experimental

10.1126/sciadv.abq0952

null

Homo sapiens

Solute carrier family 12 member 2

1

FUN

5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZOIC ACID

c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl

HSA

330.749

6,475

7OPN

X-RAY DIFFRACTION

2021-06-01

2021-09-01

RAL

0.87

Ki

nM

7OPN

21

2.6

experimental

10.1021/acs.jmedchem.1c01125

Escherichia coli K-12

Homo sapiens

Aldehyde oxidase

1

FES

FE2/S2 (INORGANIC) CLUSTER

S1[Fe]S[Fe]1

HSA

175.824

6,484

7YXO

X-RAY DIFFRACTION

2022-02-16

2022-12-07

null

7YXO

8

2.99

experimental

10.1093/nar/gkac1119

null

Homo sapiens

SHP NR Box 1 Peptide

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

6,490

8JXR

ELECTRON MICROSCOPY

2023-07-01

2024-09-04

null

8JXR

1

3.57

experimental

10.1016/j.neuron.2024.07.003

Spodoptera frugiperda

Mus musculus

Fab 8D3 light chain

5

7LD

(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide

CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C

HSA

323.44

6,495

8XVK

ELECTRON MICROSCOPY

2024-01-15

2024-08-28

null

8XVK

1

3.21

experimental

10.1038/s41421-024-00705-9

Mammalian expression vector Flag-MCS-pcDNA3.1

Homo sapiens

anti-BRIL Fab Heavy chain

1

A1D5J

Ambrisentan

Cc1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3)OC)C

HSA

378.428

6,499

5C9J

X-RAY DIFFRACTION

2015-06-27

2016-03-02

null

5C9J

9

2.4

experimental

10.1073/pnas.1519246113

Escherichia coli BL21(DE3)

Homo sapiens

Beta-2-microglobulin

2

DAO

LAURIC ACID

CCCCCCCCCCCC(=O)O

HSA

200.322

6,503

6IGK

X-RAY DIFFRACTION

2018-09-25

2018-11-21

null

6IGK

13

2

experimental

10.1038/s41467-018-07094-0

null

Homo sapiens

Endothelin-3

2

OLC

(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O

HSA

356.547

6,505

8SRR

ELECTRON MICROSCOPY

2023-05-06

2024-09-25

null

8SRR

1

3.22

experimental

10.7554/eLife.91432

Trichoplusia ni

Homo sapiens

Nuclear cap-binding protein subunit 1

1

M7G

7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE

C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

HSA

458.237

6,508

8XVL

ELECTRON MICROSCOPY

2024-01-15

2024-08-28

null

8XVL

1

3.22

experimental

10.1038/s41421-024-00705-9

Spodoptera frugiperda

Acetivibrio thermocellus ATCC 27405, Homo sapiens, Escherichia coli

Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562

4

A1D5L

Zibotentan

Cc1cnc(c(n1)OC)NS(=O)(=O)c2cccnc2c3ccc(cc3)c4nnco4

HSA

424.442

6,512

1YI4

X-RAY DIFFRACTION

2005-01-11

2005-01-25

null

1YI4

1

2.4

experimental

10.1074/jbc.M413155200

Escherichia coli

Homo sapiens

Proto-oncogene serine/threonine-protein kinase Pim-1

1

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

6,513

3NSQ

X-RAY DIFFRACTION

2010-07-02

2010-11-17

null

3NSQ

1

2.6

experimental

10.1074/jbc.M110.166215

Escherichia coli

Homo sapiens

Retinoid X receptor, alpha

1

CHZ

1,8-dihydroxyanthracene-9,10-dione

c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O

HSA

240.214

6,514

4LZR

X-RAY DIFFRACTION

2013-08-01

2014-01-15

null

4LZR

1

1.85

experimental

10.1002/anie.201307652

Escherichia coli BL21(DE3)

Homo sapiens

Bromodomain-containing protein 4

1

LOC

N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide

CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

HSA

399.443

6,515

6AJZ

X-RAY DIFFRACTION, NEUTRON DIFFRACTION

2018-08-28

2019-06-12

null

6AJZ

2

1.301, 1.847

experimental

10.1111/febs.14736

Escherichia coli

Homo sapiens

Bromodomain-containing protein 4

1

LOC

N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide

CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

HSA

399.443

6,526

7P7F

X-RAY DIFFRACTION

2021-07-19

2022-04-13

null

7P7F

31

1.96

experimental

10.1016/j.molcel.2022.03.005

Escherichia coli BL21(DE3)

Homo sapiens

Casein kinase I isoform delta

1

AMP

ADENOSINE MONOPHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

HSA

347.224

6,527

7P7F

X-RAY DIFFRACTION

2021-07-19

2022-04-13

null

7P7F

31

1.96

experimental

10.1016/j.molcel.2022.03.005

Escherichia coli BL21(DE3)

Homo sapiens

Casein kinase I isoform delta

1

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

6,528

7YXR

X-RAY DIFFRACTION

2022-02-16

2022-12-07

null

7YXR

5

2.5

experimental

10.1093/nar/gkac1119

synthetic construct

Homo sapiens

SHP NR Box 1 Peptide

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

6,531

8EIG

ELECTRON MICROSCOPY

2022-09-15

2022-10-19

null

8EIG

6

3.6

experimental

10.1126/science.ade2216

Homo sapiens

Cystic fibrosis transmembrane conductance regulator

1

ATP

ADENOSINE-5'-TRIPHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

HSA

507.182

6,532

8EIG

ELECTRON MICROSCOPY

2022-09-15

2022-10-19

null

8EIG

6

3.6

experimental

10.1126/science.ade2216

Homo sapiens

Cystic fibrosis transmembrane conductance regulator

1

CLR

CHOLESTEROL

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

HSA

386.664

6,533

8EIG

ELECTRON MICROSCOPY

2022-09-15

2022-10-19

null

8EIG

6

3.6

experimental

10.1126/science.ade2216

Homo sapiens

Cystic fibrosis transmembrane conductance regulator

1

WJX

(6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

Cc1c(cn(n1)C)S(=O)(=O)NC(=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCC(C)(C)C(F)(F)F

HSA

597.664

6,534

8UC7

ELECTRON MICROSCOPY

2023-09-25

2024-07-31

null

8UC7

16

2.9

experimental

10.1038/s41586-024-07743-z

Homo sapiens

Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1

1

PFL

2,6-BIS(1-METHYLETHYL)PHENOL

CC(C)c1cccc(c1O)C(C)C

HSA

178.275

6,535

8UC7

ELECTRON MICROSCOPY

2023-09-25

2024-07-31

null

8UC7

16

2.9

experimental

10.1038/s41586-024-07743-z

Homo sapiens

Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1

1

PCW

1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

HSA

787.137

6,541

8UTS

ELECTRON MICROSCOPY

2023-10-31

2024-06-12

TA1

520

EC50

nM

8UTS

4

2.7

experimental

10.1038/s41467-024-48720-4

null

Sus scrofa

Tubulin beta-2B chain

3

GTP

GUANOSINE-5'-TRIPHOSPHATE

c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

HSA

523.181

6,550

9KDF

ELECTRON MICROSCOPY

2024-11-03

2025-05-07

null

9KDF

7

3.3

experimental

10.1038/s41467-025-57960-x

Streptomyces venezuelae

RES-701-3

3

FK5

8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN

CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

HSA

804.031

6,554

9MEW

ELECTRON MICROSCOPY

2024-12-09

2025-07-23

null

9MEW

18

3.8

experimental

10.1016/j.celrep.2025.115971

Homo sapiens

Mammarenavirus juninense

Pre-glycoprotein polyprotein GP complex

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,559

9PXU

ELECTRON MICROSCOPY

2025-08-06

2025-11-12

null

9PXU

2

3.4

experimental

10.1038/s41586-025-09677-6

Escherichia coli

synthetic construct

Nab-fab heavy chain

5

A1APV

Naloxone

C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)O

HSA

327.38

6,564

1CMK

X-RAY DIFFRACTION

1993-11-18

1994-05-31

null

1CMK

3

2.9

experimental

null

Homo sapiens

cAMP-dependent protein kinase inhibitor, alpha form

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,566

1SQN

X-RAY DIFFRACTION

2004-03-19

2004-07-27

NDR

3.2

IC50

nM

1SQN

2

1.451

experimental

10.1021/jm030640n

Escherichia coli

Homo sapiens

progesterone receptor

1

NDR

(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one

CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34

HSA

298.426

6,577

3EYG

X-RAY DIFFRACTION

2008-10-20

2009-02-03

MI1

1.42

IC50

nM

3EYG

1

1.9

experimental

10.1016/j.jmb.2009.01.041

Escherichia coli

Homo sapiens

Tyrosine-protein kinase

1

MI1

3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile

CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N

HSA

312.377

6,636

3FS1

X-RAY DIFFRACTION

2009-01-08

2009-10-27

null

3FS1

1

2.2

experimental

10.1074/jbc.M109.052506

Escherichia coli

Homo sapiens

Hepatocyte nuclear factor 4-alpha

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,648

4X1F

X-RAY DIFFRACTION

2014-11-24

2015-09-09

null

4X1F

3

2

experimental

10.1038/ncomms9089

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

3WF

Ethinyl estradiol

CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O

HSA

296.41

6,650

4ZBK

X-RAY DIFFRACTION

2015-04-14

2015-06-03

null

4ZBK

12

2.18

experimental

10.1074/jbc.M115.659680

Pichia

Homo sapiens

Gamma-glutamyltranspeptidase 1

2

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

6,655

5L2I

X-RAY DIFFRACTION

2016-08-01

2016-08-24

LQQ

15

IC50

nM

5L2I

1

2.75

experimental

10.1158/1535-7163.MCT-16-0300

Spodoptera frugiperda

Homo sapiens

Cyclin-dependent kinase 6

1

LQQ

6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C

HSA

447.543

6,670

5L2S

X-RAY DIFFRACTION

2016-08-02

2016-08-24

6ZV

7.8

IC50

nM

5L2S

1

2.27

experimental

10.1158/1535-7163.MCT-16-0300

Spodoptera frugiperda

Homo sapiens

Cyclin-dependent kinase 6

1

6ZV

N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine

CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F

HSA

506.605

6,684

5M5C

ELECTRON MICROSCOPY

2016-10-21

2017-10-04

null

5M5C

8

4.8

experimental

10.1038/nsmb.3483

null

Bos taurus

Tubulin beta-2B chain

3

GTP

GUANOSINE-5'-TRIPHOSPHATE

c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

HSA

523.181

6,688

6IN1

X-RAY DIFFRACTION

2018-10-24

2019-10-30

null

6IN1

3

1.5

experimental

null

Escherichia coli

Homo sapiens

Bromodomain-containing protein 4

1

LOC

N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide

CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

HSA

399.443

6,689

6IN1

X-RAY DIFFRACTION

2018-10-24

2019-10-30

null

6IN1

3

1.5

experimental

null

Escherichia coli

Homo sapiens

Bromodomain-containing protein 4

1

O4B

1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE

C1COCCOCCOCCOCCOCCO1

HSA

264.318

6,693

6QUY

ELECTRON MICROSCOPY

2019-02-28

2019-11-27

null

6QUY

8

3.8

experimental

10.1038/s41467-019-13247-6

null

Homo sapiens

Tubulin beta chain

3

TA1

TAXOL

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C

HSA

853.918

6,697

6QVE

ELECTRON MICROSCOPY

2019-03-01

2019-11-27

null

6QVE

8

3.7

experimental

10.1038/s41467-019-13247-6

null

Homo sapiens

Beta1-tubulin

3

TA1

TAXOL

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C

HSA

853.918

6,721

7SVR

ELECTRON MICROSCOPY

2021-11-19

2022-01-12

VX8

2,570

EC50

nM

7SVR

1

3.9

experimental

10.1016/j.cell.2021.12.009

Homo sapiens

Cystic fibrosis transmembrane conductance regulator

1

VX8

Lumacaftor

Cc1ccc(nc1c2cccc(c2)C(=O)O)NC(=O)C3(CC3)c4ccc5c(c4)OC(O5)(F)F

HSA

452.413

6,745

8UTV

ELECTRON MICROSCOPY

2023-10-31

2024-06-12

TA1

520

EC50

nM

8UTV

7

3

experimental

10.1038/s41467-024-48720-4

Escherichia coli

Homo sapiens

Kinesin-like protein KIF1A

3

GTP

GUANOSINE-5'-TRIPHOSPHATE

c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

HSA

523.181

6,750

8UTY

ELECTRON MICROSCOPY

2023-10-31

2024-06-12

TA1

520

EC50

nM

8UTY

13

3.3

experimental

10.1038/s41467-024-48720-4

Escherichia coli

Homo sapiens

Kinesin-like protein KIF1A

3

GTP

GUANOSINE-5'-TRIPHOSPHATE

c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

HSA

523.181

6,755

9BC6

ELECTRON MICROSCOPY

2024-04-07

2024-07-31

null

9BC6

12

2.5

experimental

10.1038/s41586-024-07743-z

Homo sapiens

Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1

1

PCW

1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

HSA

787.137

6,756

9BC6

ELECTRON MICROSCOPY

2024-04-07

2024-07-31

null

9BC6

12

2.5

experimental

10.1038/s41586-024-07743-z

Homo sapiens

Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1

1

PFL

2,6-BIS(1-METHYLETHYL)PHENOL

CC(C)c1cccc(c1O)C(C)C

HSA

178.275

6,758

1FDU

X-RAY DIFFRACTION

1998-01-14

1998-05-27

null

1FDU

12

2.7

experimental

10.1074/jbc.273.14.8145

Spodoptera frugiperda

Homo sapiens

17-BETA-HYDROXYSTEROID DEHYDROGENASE

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

6,759

1FDU

X-RAY DIFFRACTION

1998-01-14

1998-05-27

null

1FDU

12

2.7

experimental

10.1074/jbc.273.14.8145

Spodoptera frugiperda

Homo sapiens

17-BETA-HYDROXYSTEROID DEHYDROGENASE

1

NAP

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

HSA

743.409

6,760

3VKX

X-RAY DIFFRACTION

2011-11-26

2012-03-14

T3

3,600

IC50

nM

3VKX

8

2.1

experimental

10.1074/jbc.M112.353201

Escherichia coli

Homo sapiens

Proliferating cell nuclear antigen

1

T3

3,5,3'TRIIODOTHYRONINE

c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O

HSA

650.976

6,769

4TNS

X-RAY DIFFRACTION

2014-06-04

2015-04-08

null

4TNS

1

1.33

experimental

null

Escherichia coli

Homo sapiens

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1

1

REA

RETINOIC ACID

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C

HSA

300.442

6,770

4X1G

X-RAY DIFFRACTION

2014-11-24

2015-09-09

null

4X1G

4

2.25

experimental

10.1038/ncomms9089

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

3WF

Ethinyl estradiol

CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O

HSA

296.41

6,771

4X1G

X-RAY DIFFRACTION

2014-11-24

2015-09-09

null

4X1G

4

2.25

experimental

10.1038/ncomms9089

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

3WG

Trans-nonachlor

C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

HSA

444.227

6,777

5L7K

X-RAY DIFFRACTION

2016-06-03

2016-08-10

null

5L7K

1

2.1

experimental

10.1074/jbc.M116.741827

null

Homo sapiens

GLY-THR-ALA-SER-SER-LEU

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376