RosettaCommons/BELKA-DEL-Experimental-BenchmarkData

3,309

5N26

X-RAY DIFFRACTION

2017-02-07

2017-08-02

null

5N26

15

2.05

experimental

10.1021/acs.inorgchem.7b01072

Escherichia coli BL21(DE3)

Homo sapiens

Ferritin heavy chain

1

73M

bis(azanyl)-chloranyl-oxidanyl-platinum

N[Pt](N)(O)Cl

HSA

279.584

3,310

5N26

X-RAY DIFFRACTION

2017-02-07

2017-08-02

null

5N26

15

2.05

experimental

10.1021/acs.inorgchem.7b01072

Escherichia coli BL21(DE3)

Homo sapiens

Ferritin heavy chain

1

CPT

Cisplatin

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

HSA

300.046

3,315

6XVY

X-RAY DIFFRACTION

2020-01-22

2020-04-08

null

6XVY

10

1.8

experimental

10.1074/jbc.RA120.013087

Escherichia coli

Homo sapiens

Myelin P2 protein

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,317

6XVY

X-RAY DIFFRACTION

2020-01-22

2020-04-08

null

6XVY

10

1.8

experimental

10.1074/jbc.RA120.013087

Escherichia coli

Homo sapiens

Myelin P2 protein

1

CIT

CITRIC ACID

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

HSA

192.123

3,334

6FBO

X-RAY DIFFRACTION

2017-12-19

2019-01-30

null

6FBO

13

1.8

experimental

10.1111/febs.14790

Escherichia coli BL21(DE3)

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

PPK

(DIPHOSPHONO)AMINOPHOSPHONIC ACID

N(P(=O)(O)O)P(=O)(O)OP(=O)(O)O

HSA

256.968

3,337

6FBO

X-RAY DIFFRACTION

2017-12-19

2019-01-30

null

6FBO

13

1.8

experimental

10.1111/febs.14790

Escherichia coli BL21(DE3)

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

ADN

ADENOSINE

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

HSA

267.245

3,338

6FBO

X-RAY DIFFRACTION

2017-12-19

2019-01-30

null

6FBO

13

1.8

experimental

10.1111/febs.14790

Escherichia coli BL21(DE3)

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

PG4

TETRAETHYLENE GLYCOL

C(COCCOCCOCCO)O

HSA

194.227

3,343

6OHU

X-RAY DIFFRACTION

2019-04-06

2019-06-19

CTX

12

IC50

nM

6OHU

3

3.526

experimental

10.1038/s41467-019-10279-w

Homo sapiens

3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase

1

CTX

(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE

CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3

HSA

371.524

3,345

7LAD

X-RAY DIFFRACTION

2021-01-06

2021-10-27

XRD

103

IC50

nM

7LAD

2

2.65

experimental

10.1021/jacs.1c07066

Escherichia coli

Homo sapiens

Cytochrome P450 3A5

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

3,351

7X3Z

X-RAY DIFFRACTION

2022-03-01

2023-01-25

J3Z

109

IC50

nM

7X3Z

3

2.25

experimental

10.1016/j.jsbmb.2023.106246

Spodoptera frugiperda

Homo sapiens

17-beta-hydroxysteroid dehydrogenase type 1

1

NAD

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

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

HSA

663.43

3,358

8S5U

ELECTRON MICROSCOPY

2024-02-26

2024-10-02

null

8S5U

2

3.28

experimental

10.1038/s41467-024-52872-8

Homo sapiens

Thiamine transporter 2

2

VIB

3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM

Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO

HSA

265.362

3,361

8Z1L

ELECTRON MICROSCOPY

2024-04-11

2024-07-31

null

8Z1L

2

3.4

experimental

10.1038/s41586-024-07719-z

Homo sapiens

Sodium-dependent noradrenaline transporter

1

A1LX4

(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine

Cc1ccccc1OC(CCNC)c2ccccc2

HSA

255.361

3,362

9JGZ

ELECTRON MICROSCOPY

2024-09-08

2025-05-07

null

9JGZ

22

2.74

experimental

10.1038/s41594-025-01542-4

Homo sapiens

Potassium channel subfamily K member 13

1

POV

(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate

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

HSA

760.091

3,363

9JGZ

ELECTRON MICROSCOPY

2024-09-08

2025-05-07

null

9JGZ

22

2.74

experimental

10.1038/s41594-025-01542-4

Homo sapiens

Potassium channel subfamily K member 13

1

EIC

LINOLEIC ACID

CCCCCC=CCC=CCCCCCCCC(=O)O

HSA

280.452

3,364

9JGZ

ELECTRON MICROSCOPY

2024-09-08

2025-05-07

null

9JGZ

22

2.74

experimental

10.1038/s41594-025-01542-4

Homo sapiens

Potassium channel subfamily K member 13

1

ACD

ARACHIDONIC ACID

CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

HSA

304.474

3,365

9JGZ

ELECTRON MICROSCOPY

2024-09-08

2025-05-07

null

9JGZ

22

2.74

experimental

10.1038/s41594-025-01542-4

Homo sapiens

Potassium channel subfamily K member 13

1

D21

(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC

HSA

674.941

3,369

1GSE

X-RAY DIFFRACTION

1995-06-09

1995-09-15

EAA

5,000

IC50

nM

1GSE

8

2

experimental

10.1016/S0969-2126(01)00206-4

Escherichia coli

Homo sapiens

GLUTATHIONE TRANSFERASE

1

GSH

Glutathione

C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N

HSA

307.328

3,370

1GSE

X-RAY DIFFRACTION

1995-06-09

1995-09-15

EAA

5,000

IC50

nM

1GSE

8

2

experimental

10.1016/S0969-2126(01)00206-4

Escherichia coli

Homo sapiens

GLUTATHIONE TRANSFERASE

1

EAA

ETHACRYNIC ACID

CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O

HSA

303.141

3,372

3ZBF

X-RAY DIFFRACTION

2012-11-08

2013-06-12

VGH

4.1

Kd

nM

3ZBF

1

2.2

experimental

10.1056/NEJMOA1215530

Spodoptera frugiperda

Homo sapiens

PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

3,386

4QOJ

X-RAY DIFFRACTION

2014-06-20

2015-08-12

STL

20.93013

-TΔS

kJ/mol

4QOJ

6

1.85

experimental

null

Escherichia coli

Homo sapiens

Ribosyldihydronicotinamide dehydrogenase [quinone]

1

FMN

FLAVIN MONONUCLEOTIDE

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O

HSA

456.348

3,399

8V6N

ELECTRON MICROSCOPY

2023-12-01

2024-04-17

null

8V6N

33

2.59

experimental

10.1126/sciadv.adn2453

Homo sapiens

Transient receptor potential cation channel subfamily V member 3

1

POV

(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate

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

HSA

760.091

3,400

8V6N

ELECTRON MICROSCOPY

2023-12-01

2024-04-17

null

8V6N

33

2.59

experimental

10.1126/sciadv.adn2453

Homo sapiens

Transient receptor potential cation channel subfamily V member 3

1

ACD

ARACHIDONIC ACID

CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

HSA

304.474

3,401

8V6N

ELECTRON MICROSCOPY

2023-12-01

2024-04-17

null

8V6N

33

2.59

experimental

10.1126/sciadv.adn2453

Homo sapiens

Transient receptor potential cation channel subfamily V member 3

1

FZ4

2-aminoethyl diphenylborinate

B(c1ccccc1)(c2ccccc2)OCCN

HSA

225.1

3,403

8WTY

ELECTRON MICROSCOPY

2023-10-19

2024-08-07

null

8WTY

1

3.2

experimental

10.1038/s41586-024-07638-z

Homo sapiens

Sodium-dependent noradrenaline transporter

1

XEF

Ziprasidone

c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4Cl)NC(=O)C5

HSA

412.946

3,404

9CY3

ELECTRON MICROSCOPY

2024-08-01

2025-04-16

null

9CY3

1

3.2

experimental

10.1016/j.jbc.2025.108484

Escherichia coli

synthetic construct

Sybody 5

2

117

7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID

CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4

HSA

558.65

3,406

1LV2

X-RAY DIFFRACTION

2002-05-24

2002-12-18

null

1LV2

1

2.7

experimental

10.1016/S0969-2126(02)00829-8

Escherichia coli

Homo sapiens

Hepatocyte nuclear factor 4-gamma

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,408

2UUI

X-RAY DIFFRACTION

2007-03-02

2007-07-17

null

2UUI

21

2

experimental

10.1038/NATURE06009

Komagataella pastoris

Homo sapiens

LEUKOTRIENE C4 SYNTHASE

1

LMT

DODECYL-BETA-D-MALTOSIDE

CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

HSA

510.621

3,409

2UUI

X-RAY DIFFRACTION

2007-03-02

2007-07-17

null

2UUI

21

2

experimental

10.1038/NATURE06009

Komagataella pastoris

Homo sapiens

LEUKOTRIENE C4 SYNTHASE

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,411

3UCG

X-RAY DIFFRACTION

2011-10-26

2011-11-23

null

3UCG

5

1.95

experimental

null

Escherichia coli

Homo sapiens

Polyadenylate-binding protein 2

1

PGE

TRIETHYLENE GLYCOL

C(COCCOCCO)O

HSA

150.174

3,416

4C9W

X-RAY DIFFRACTION

2013-10-03

2014-04-02

null

4C9W

7

1.65

experimental

10.1038/NATURE13194

Escherichia coli BL21(DE3)

Homo sapiens

7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

3,418

4QZU

X-RAY DIFFRACTION

2014-07-28

2014-12-10

null

4QZU

10

1.5

experimental

10.1107/S1399004714023839

Escherichia coli

Homo sapiens

Retinol-binding protein 2

1

RTL

RETINOL

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

HSA

286.459

3,423

6FCD

X-RAY DIFFRACTION

2017-12-20

2019-01-30

null

6FCD

10

1.7

experimental

10.1111/febs.14790

Escherichia coli BL21(DE3)

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

PG4

TETRAETHYLENE GLYCOL

C(COCCOCCOCCO)O

HSA

194.227

3,424

6FCD

X-RAY DIFFRACTION

2017-12-20

2019-01-30

null

6FCD

10

1.7

experimental

10.1111/febs.14790

Escherichia coli BL21(DE3)

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

ADN

ADENOSINE

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

HSA

267.245

3,425

6FCD

X-RAY DIFFRACTION

2017-12-20

2019-01-30

null

6FCD

10

1.7

experimental

10.1111/febs.14790

Escherichia coli BL21(DE3)

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

PPV

PYROPHOSPHATE

OP(=O)(O)OP(=O)(O)O

HSA

177.973

3,428

6IMZ

X-RAY DIFFRACTION

2018-10-24

2019-10-30

null

6IMZ

7

2.1

experimental

null

Escherichia coli

Homo sapiens

7,8-dihydro-8-oxoguanine triphosphatase

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

3,429

6IMZ

X-RAY DIFFRACTION

2018-10-24

2019-10-30

null

6IMZ

7

2.1

experimental

null

Escherichia coli

Homo sapiens

7,8-dihydro-8-oxoguanine triphosphatase

1

O4B

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

C1COCCOCCOCCOCCOCCO1

HSA

264.318

3,432

6MNC

X-RAY DIFFRACTION

2018-10-01

2019-04-03

J3Z

600

IC50

nM

6MNC

2

2.4

experimental

10.1111/febs.14784

Spodoptera frugiperda

Homo sapiens

Estradiol 17-beta-dehydrogenase 1

1

J3Z

(9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one

CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O

HSA

270.372

3,439

6P9V

X-RAY DIFFRACTION

2019-06-10

2020-04-22

null

6P9V

4

2.051

experimental

10.1021/acschembio.9b00943

Escherichia coli BL21

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

ADN

ADENOSINE

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

HSA

267.245

3,442

6P9V

X-RAY DIFFRACTION

2019-06-10

2020-04-22

null

6P9V

4

2.051

experimental

10.1021/acschembio.9b00943

Escherichia coli BL21

Homo sapiens

S-adenosylmethionine synthase isoform type-2

1

POP

PYROPHOSPHATE 2-

OP(=O)([O-])OP(=O)(O)[O-]

HSA

175.957

3,443

6WR1

X-RAY DIFFRACTION

2020-04-29

2021-05-05

AER

130

IC50

nM

6WR1

4

1.85

experimental

10.1016/j.jbc.2023.102999

Escherichia coli

Homo sapiens

Steroid 17-alpha-hydroxylase/17,20 lyase

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

3,455

8BEM

X-RAY DIFFRACTION

2022-10-21

2022-11-09

null

8BEM

7

2.6

experimental

null

Escherichia coli

Homo sapiens

STE20-like serine/threonine-protein kinase

1

AV9

TIVOZANIB

CC1=CC(=NC(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)OC)OC)NO1

HSA

454.87

3,456

8Y92

ELECTRON MICROSCOPY

2024-02-06

2024-05-29

null

8Y92

5

3.29

experimental

10.1038/s41586-024-07437-6

Homo sapiens

Sodium-dependent noradrenaline transporter

1

A1LX4

(3R)-N-methyl-3-(2-methylphenoxy)-3-phenyl-propan-1-amine

Cc1ccccc1OC(CCNC)c2ccccc2

HSA

255.361

3,459

9FKN

ELECTRON MICROSCOPY

2024-06-03

2025-05-21

null

9FKN

1

3.4

experimental

10.1038/s41467-025-59751-w

Escherichia coli BL21(DE3)

Vicugna pacos

ALFA-tag nanobody

2

T44

3,5,3',5'-TETRAIODO-L-THYRONINE

c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N

HSA

776.872

3,461

9G1T

X-RAY DIFFRACTION

2024-07-10

2025-02-26

null

9G1T

3

experimental

10.1021/acs.jmedchem.4c02897

Pichia

Homo sapiens

Leukotriene C4 synthase

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,462

9G1T

X-RAY DIFFRACTION

2024-07-10

2025-02-26

null

9G1T

3

experimental

10.1021/acs.jmedchem.4c02897

Pichia

Homo sapiens

Leukotriene C4 synthase

1

PAM

PALMITOLEIC ACID

CCCCCCC=CCCCCCCCC(=O)O

HSA

254.414

3,463

9G1T

X-RAY DIFFRACTION

2024-07-10

2025-02-26

null

9G1T

3

experimental

10.1021/acs.jmedchem.4c02897

Pichia

Homo sapiens

Leukotriene C4 synthase

1

A1IH0

1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one

c1ccc(cc1)C=CC(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2

HSA

426.919

3,468

6Q2J

ELECTRON MICROSCOPY

2019-08-08

2019-10-02

null

6Q2J

22

4.1

experimental

10.7554/eLife.47650

Homo sapiens

Proto-oncogene tyrosine-protein kinase receptor Ret

3

NAG

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

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

HSA

221.209

3,471

1GSF

X-RAY DIFFRACTION

1995-06-09

1995-09-15

EAA

5,000

IC50

nM

1GSF

4

2.7

experimental

10.1016/S0969-2126(01)00206-4

Escherichia coli

Homo sapiens

GLUTATHIONE TRANSFERASE A1-1

1

EAA

ETHACRYNIC ACID

CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O

HSA

303.141

3,472

1HMR

X-RAY DIFFRACTION

1994-01-02

1995-05-08

null

1HMR

1

1.4

experimental

10.1016/S0969-2126(00)00052-6

Escherichia coli

Homo sapiens

MUSCLE FATTY ACID BINDING PROTEIN

1

ELA

Elaidic acid

CCCCCCCCC=CCCCCCCCC(=O)O

HSA

282.468

3,473

2WEK

X-RAY DIFFRACTION

2009-03-31

2009-12-15

null

2WEK

20

1.9

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

ZINC-BINDING ALCOHOL DEHYDROGENASE DOMAIN-CONTAINING PROTEIN 2

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

3,474

2WEK

X-RAY DIFFRACTION

2009-03-31

2009-12-15

null

2WEK

20

1.9

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

ZINC-BINDING ALCOHOL DEHYDROGENASE DOMAIN-CONTAINING PROTEIN 2

1

DIF

2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID

c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl

HSA

296.153

3,478

3APX

X-RAY DIFFRACTION

2010-10-21

2011-02-23

null

3APX

2

2.2

experimental

10.1074/jbc.M110.208926

Escherichia coli

Homo sapiens

Alpha-1-acid glycoprotein 2

1

Z80

3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine

CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl

HSA

318.873

3,480

3F78

X-RAY DIFFRACTION

2008-11-07

2009-06-23

null

3F78

7

1.6

experimental

10.1096/fj.09-129908

Escherichia coli

Homo sapiens

Integrin alpha-L

1

ICF

1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER

C(C(F)(F)F)(OC(F)F)Cl

HSA

184.491

3,483

3MJR

X-RAY DIFFRACTION

2010-04-13

2010-07-28

null

3MJR

7

2.1

experimental

10.1021/jm1005379

Escherichia coli

Homo sapiens

Deoxycytidine kinase

1

AC2

9-HYROXYETHOXYMETHYLGUANINE

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

HSA

225.208

3,484

3MJR

X-RAY DIFFRACTION

2010-04-13

2010-07-28

null

3MJR

7

2.1

experimental

10.1021/jm1005379

Escherichia coli

Homo sapiens

Deoxycytidine kinase

1

UDP

URIDINE-5'-DIPHOSPHATE

C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

HSA

404.161

3,485

3RUK

X-RAY DIFFRACTION

2011-05-05

2012-01-25

AER

4.9

IC50

nM

3RUK

8

2.6

experimental

10.1038/nature10743

Escherichia coli

Homo sapiens

Steroid 17-alpha-hydroxylase/17,20 lyase

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

3,496

3UZZ

X-RAY DIFFRACTION

2011-12-07

2012-03-21

null

3UZZ

5

1.82

experimental

10.1074/jbc.M111.338780

Escherichia coli

Homo sapiens

3-oxo-5-beta-steroid 4-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

3,497

3UZZ

X-RAY DIFFRACTION

2011-12-07

2012-03-21

null

3UZZ

5

1.82

experimental

10.1074/jbc.M111.338780

Escherichia coli

Homo sapiens

3-oxo-5-beta-steroid 4-dehydrogenase

1

TES

TESTOSTERONE

CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

HSA

288.431

3,499

3UZZ

X-RAY DIFFRACTION

2011-12-07

2012-03-21

null

3UZZ

5

1.82

experimental

10.1074/jbc.M111.338780

Escherichia coli

Homo sapiens

3-oxo-5-beta-steroid 4-dehydrogenase

1

ASD

4-ANDROSTENE-3-17-DIONE

CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C

HSA

286.415

3,500

3VHU

X-RAY DIFFRACTION

2011-09-07

2011-12-28

SNL

1.6

IC50

nM

3VHU

1

2.11

experimental

10.1021/jm2011645

Escherichia coli

Homo sapiens

Mineralocorticoid receptor

1

SNL

SPIRONOLACTONE

CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C

HSA

416.583

3,513

4JCZ

X-RAY DIFFRACTION

2013-02-22

2014-01-01

null

4JCZ

9

2.75

experimental

10.1074/jbc.M113.534628

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

PAM

PALMITOLEIC ACID

CCCCCCC=CCCCCCCCC(=O)O

HSA

254.414

3,514

4JCZ

X-RAY DIFFRACTION

2013-02-22

2014-01-01

null

4JCZ

9

2.75

experimental

10.1074/jbc.M113.534628

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,515

4JCZ

X-RAY DIFFRACTION

2013-02-22

2014-01-01

null

4JCZ

9

2.75

experimental

10.1074/jbc.M113.534628

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

GTX

S-HEXYLGLUTATHIONE

CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]

HSA

392.498

3,516

4NKV

X-RAY DIFFRACTION

2013-11-13

2014-10-22

AER

48

IC50

nM

4NKV

8

2.646

experimental

10.1074/jbc.M114.610998

Escherichia coli

Homo sapiens

Steroid 17-alpha-hydroxylase/17,20 lyase

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

3,531

4ZGA

X-RAY DIFFRACTION

2015-04-22

2015-10-14

4O3

500

IC50

nM

4ZGA

8

2.6

experimental

10.1124/mol.115.100404

Spodoptera frugiperda

Homo sapiens

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

1

ACD

ARACHIDONIC ACID

CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

HSA

304.474

3,532

4ZGA

X-RAY DIFFRACTION

2015-04-22

2015-10-14

4O3

500

IC50

nM

4ZGA

8

2.6

experimental

10.1124/mol.115.100404

Spodoptera frugiperda

Homo sapiens

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

1

4O3

(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione

c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)NC5=O

HSA

349.365

3,533

5MAF

X-RAY DIFFRACTION

2016-11-03

2017-12-06

XIN

43

IC50

nM

5MAF

3

2.8

experimental

10.1126/science.aan4368

Spodoptera frugiperda

Homo sapiens

Maternal embryonic leucine zipper kinase

1

XIN

methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate

CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5

HSA

539.636

3,536

5ZLG

X-RAY DIFFRACTION

2018-03-27

2018-10-31

null

5ZLG

5

2.8

experimental

10.1038/s42003-018-0121-8

Escherichia coli

Homo sapiens

Cytochrome b reductase 1

1

ASC

ASCORBIC ACID

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

HSA

176.124

3,538

5ZLG

X-RAY DIFFRACTION

2018-03-27

2018-10-31

null

5ZLG

5

2.8

experimental

10.1038/s42003-018-0121-8

Escherichia coli

Homo sapiens

Cytochrome b reductase 1

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

3,544

7FW5

X-RAY DIFFRACTION

2023-04-27

2023-06-14

null

7FW5

1

1.15

experimental

10.1107/S2059798325006096

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, adipocyte

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,545

7FXL

X-RAY DIFFRACTION

2023-04-27

2023-06-14

null

7FXL

1

1.12

experimental

10.1107/S2059798325006096

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, adipocyte

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

3,546

7G1P

X-RAY DIFFRACTION

2023-04-27

2023-06-14

null

7G1P

2

1.28

experimental

10.1107/S2059798325006096

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, adipocyte

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

3,547

7G1P

X-RAY DIFFRACTION

2023-04-27

2023-06-14

null

7G1P

2

1.28

experimental

10.1107/S2059798325006096

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, adipocyte

1

WPK

6-chloro-5-fluoro-1H-benzimidazole

c1c2c(cc(c1Cl)F)nc[nH]2

HSA

170.574

3,548

8J2O

X-RAY DIFFRACTION

2023-04-14

2024-04-24

SO4

183,000,000

Ki

nM

8J2O

3

2.6

experimental

null

Escherichia coli

Homo sapiens

Carbonic anhydrase 2

1

TF9

acetohexamide

CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2

HSA

324.402

3,553

8JEZ

ELECTRON MICROSCOPY

2023-05-16

2024-06-19

null

8JEZ

6

2.6

experimental

10.1038/s41467-024-49899-2

Homo sapiens

Solute carrier family 23 member 1

1

LBN

1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine

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

HSA

760.091

3,554

8JEZ

ELECTRON MICROSCOPY

2023-05-16

2024-06-19

null

8JEZ

6

2.6

experimental

10.1038/s41467-024-49899-2

Homo sapiens

Solute carrier family 23 member 1

1

CLR

CHOLESTEROL

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

HSA

386.664

3,555

8JEZ

ELECTRON MICROSCOPY

2023-05-16

2024-06-19

null

8JEZ

6

2.6

experimental

10.1038/s41467-024-49899-2

Homo sapiens

Solute carrier family 23 member 1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,556

8P14

X-RAY DIFFRACTION

2023-05-11

2024-05-22

null

8P14

5

2.57

experimental

10.1038/s44319-024-00167-w

Escherichia coli

Homo sapiens

Ubiquitin carboxyl-terminal hydrolase 28

1

VIS

2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide

CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)Nc2ccc(c(c2)c3ccccn3)Cl

HSA

421.305

3,560

9L62

X-RAY DIFFRACTION

2024-12-23

2026-01-07

null

9L62

1

3.04

experimental

10.1038/s41467-026-68971-7

Homo sapiens

Alpha-(1,6)-fucosyltransferase

1

XC9

1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine

c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl

HSA

505.458

3,561

9ZD5

ELECTRON MICROSCOPY

2025-11-24

2026-03-04

null

9ZD5

20

2.2

experimental

null

Homo sapiens

Stomatin

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,562

9ZD5

ELECTRON MICROSCOPY

2025-11-24

2026-03-04

null

9ZD5

20

2.2

experimental

null

Homo sapiens

Stomatin

1

PLC

DIUNDECYL PHOSPHATIDYL CHOLINE

CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

HSA

622.845

3,563

9ZD5

ELECTRON MICROSCOPY

2025-11-24

2026-03-04

null

9ZD5

20

2.2

experimental

null

Homo sapiens

Stomatin

1

S1P

(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O

HSA

379.478

3,564

1HMT

X-RAY DIFFRACTION

1994-01-02

1995-05-08

null

1HMT

1

1.4

experimental

10.1016/S0969-2126(00)00052-6

Escherichia coli

Homo sapiens

MUSCLE FATTY ACID BINDING PROTEIN

1

STE

STEARIC ACID

CCCCCCCCCCCCCCCCCC(=O)O

HSA

284.484

3,565

2AB2

X-RAY DIFFRACTION

2005-07-14

2005-07-26

SNL

1.6

IC50

nM

2AB2

3

1.85

experimental

10.1074/jbc.M504098200

Escherichia coli BL21(DE3)

Homo sapiens

Mineralocorticoid receptor

1

SNL

SPIRONOLACTONE

CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C

HSA

416.583

3,576

2ZOX

X-RAY DIFFRACTION

2008-06-17

2008-09-30

null

2ZOX

9

1.9

experimental

10.1016/j.bbrc.2008.07.089

Escherichia coli

Homo sapiens

Cytosolic beta-glucosidase

1

GLC

alpha-D-glucopyranose

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

HSA

180.156

3,577

2ZOX

X-RAY DIFFRACTION

2008-06-17

2008-09-30

null

2ZOX

9

1.9

experimental

10.1016/j.bbrc.2008.07.089

Escherichia coli

Homo sapiens

Cytosolic beta-glucosidase

1

PNG

4-nitrophenyl alpha-D-glucopyranoside

c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

HSA

301.251

3,580

2ZOX

X-RAY DIFFRACTION

2008-06-17

2008-09-30

null

2ZOX

9

1.9

experimental

10.1016/j.bbrc.2008.07.089

Escherichia coli

Homo sapiens

Cytosolic beta-glucosidase

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,581

2ZOX

X-RAY DIFFRACTION

2008-06-17

2008-09-30

null

2ZOX

9

1.9

experimental

10.1016/j.bbrc.2008.07.089

Escherichia coli

Homo sapiens

Cytosolic beta-glucosidase

1

OLA

OLEIC ACID

CCCCCCCCC=CCCCCCCCC(=O)O

HSA

282.468

3,583

3CMF

X-RAY DIFFRACTION

2008-03-21

2008-04-08

null

3CMF

4

1.9

experimental

10.1074/jbc.M801778200

Escherichia coli

Homo sapiens

3-oxo-5-beta-steroid 4-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

3,584

3CMF

X-RAY DIFFRACTION

2008-03-21

2008-04-08

null

3CMF

4

1.9

experimental

10.1074/jbc.M801778200

Escherichia coli

Homo sapiens

3-oxo-5-beta-steroid 4-dehydrogenase

1

PDN

17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE

CC12CC(=O)C3C(C1CCC2(C(=CO)O)O)CCC4=CC(=O)C=CC34C

HSA

358.434

3,585

3P6H

X-RAY DIFFRACTION

2010-10-11

2011-04-13

null

3P6H

1

1.15

experimental

10.1107/S2053230X14027897

Escherichia coli

Homo sapiens

Fatty acid-binding protein, adipocyte

1

IBP

IBUPROFEN

CC(C)Cc1ccc(cc1)C(C)C(=O)O

HSA

206.285

3,587

3SOM

X-RAY DIFFRACTION

2011-06-30

2011-07-27

null

3SOM

67

2.4

experimental

10.1021/bi300150y

Escherichia coli

Homo sapiens

Methylmalonic aciduria and homocystinuria type C protein

1

FLC

CITRATE ANION

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

HSA

189.099

3,589

3SOM

X-RAY DIFFRACTION

2011-06-30

2011-07-27

null

3SOM

67

2.4

experimental

10.1021/bi300150y

Escherichia coli

Homo sapiens

Methylmalonic aciduria and homocystinuria type C protein

1

5AD

5'-DEOXYADENOSINE

CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

HSA

251.246

3,593

4JRZ

X-RAY DIFFRACTION

2013-03-22

2014-01-01

null

4JRZ

11

2.4

experimental

10.1074/jbc.M113.534628

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

PAM

PALMITOLEIC ACID

CCCCCCC=CCCCCCCCC(=O)O

HSA

254.414

3,594

4JRZ

X-RAY DIFFRACTION

2013-03-22

2014-01-01

null

4JRZ

11

2.4

experimental

10.1074/jbc.M113.534628

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,595

4JRZ

X-RAY DIFFRACTION

2013-03-22

2014-01-01

null

4JRZ

11

2.4

experimental

10.1074/jbc.M113.534628

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

GTX

S-HEXYLGLUTATHIONE

CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]

HSA

392.498

3,596

6DE9

X-RAY DIFFRACTION

2018-05-11

2019-05-15

FUN

101,900

IC50

nM

6DE9

2

1.95

experimental

10.1038/s42004-019-0172-x

Escherichia coli BL21(DE3)

Homo sapiens

CDGSH iron-sulfur domain-containing protein 1

1

FES

FE2/S2 (INORGANIC) CLUSTER

S1[Fe]S[Fe]1

HSA

175.824

3,602

6QGO

X-RAY DIFFRACTION

2019-01-12

2020-02-05

null

6QGO

1

2.599

experimental

10.1038/s41589-021-00753-2

Escherichia coli

Homo sapiens

Acyl-protein thioesterase 1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

3,603

7ER9

X-RAY DIFFRACTION

2021-05-06

2022-01-19

TEI

1,622

Kd

nM

7ER9

8

1.45

experimental

10.1021/acs.jmedchem.1c01664

Escherichia coli

Homo sapiens

Flavin reductase (NADPH)

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

3,608

7FZK

X-RAY DIFFRACTION

2023-04-27

2023-06-14

null

7FZK

1

1.12

experimental

10.1107/S2059798325006096

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, adipocyte

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376