RosettaCommons/BELKA-DEL-Experimental-BenchmarkData

6,779

5M54

ELECTRON MICROSCOPY

2016-10-20

2017-10-04

null

5M54

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

6,783

5TDM

X-RAY DIFFRACTION

2016-09-19

2017-08-09

null

5TDM

7

2.1

experimental

10.1107/S2059798317009871

Escherichia coli

Homo sapiens

ATP-citrate synthase

2

7A2

3-C-carboxy-2-deoxy-L-threo-pentaric acid

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

HSA

208.122

6,788

6BBU

X-RAY DIFFRACTION

2017-10-19

2018-01-17

D7D

511

IC50

nM

6BBU

1

2.08

experimental

10.1021/acs.jmedchem.7b01598

Spodoptera frugiperda

Homo sapiens

Tyrosine-protein kinase JAK1

1

D7D

N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide

CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2

HSA

323.422

6,798

6UMW

X-RAY DIFFRACTION

2019-10-10

2020-10-14

null

6UMW

1

1.982

experimental

10.1073/pnas.2016265118

Escherichia coli

Homo sapiens

Ephrin type-B receptor 1

1

CTC

7-CHLOROTETRACYCLINE

CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O

HSA

478.885

6,799

7D10

ELECTRON MICROSCOPY

2020-09-12

2021-04-14

null

7D10

4

3.52

experimental

10.1038/s42003-021-01750-w

Homo sapiens

Solute carrier family 12 member 2

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,800

8UTR

ELECTRON MICROSCOPY

2023-10-31

2024-06-12

TA1

520

EC50

nM

8UTR

5

3.3

experimental

10.1038/s41467-024-48720-4

null

Sus scrofa

Tubulin beta-2B chain

3

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

6,805

8UTW

ELECTRON MICROSCOPY

2023-10-31

2024-06-12

TA1

520

EC50

nM

8UTW

4

3.4

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

6,809

8Y58

X-RAY DIFFRACTION

2024-01-31

2024-10-09

null

8Y58

4

1.6

experimental

10.1016/j.cell.2024.10.015

Escherichia coli

Homo sapiens

E3 ubiquitin-protein ligase TRIM21

1

PMZ

1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE

CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C

HSA

326.465

6,811

9C0E

ELECTRON MICROSCOPY

2024-05-25

2025-02-12

null

9C0E

12

2.7

experimental

10.1038/s44318-025-00368-6

Homo sapiens

Solute carrier family 12 member 2

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

6,812

9C0E

ELECTRON MICROSCOPY

2024-05-25

2025-02-12

null

9C0E

12

2.7

experimental

10.1038/s44318-025-00368-6

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

6,817

9IJU

X-RAY DIFFRACTION

2024-06-25

2025-03-12

null

9IJU

2

2.46

experimental

10.1021/acs.jmedchem.5c00032

Escherichia coli

Homo sapiens

Ubiquitin

2

SRE

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl

HSA

306.236

6,833

2BAO

SOLUTION NMR

2005-10-14

2006-07-25

null

2BAO

1

null

experimental

10.1016/j.febslet.2006.06.086

null

ADP-ribosylation factor 6

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,835

2BAU

SOLUTION NMR

2005-10-14

2006-07-25

null

2BAU

1

null

experimental

10.1016/j.febslet.2006.06.086

null

ADP-ribosylation factor 6

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,838

2HCK

X-RAY DIFFRACTION

1997-02-25

1997-08-20

null

2HCK

4

3

experimental

10.1038/385602a0

Spodoptera frugiperda

Homo sapiens

HEMATOPOETIC CELL KINASE HCK

1

QUE

3,5,7,3',4'-PENTAHYDROXYFLAVONE

c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O

HSA

302.238

6,855

2PL0

X-RAY DIFFRACTION

2007-04-18

2007-10-09

STI

40

Kd

nM

2PL0

1

2.8

experimental

10.1002/prot.21633

Spodoptera frugiperda

Homo sapiens

Proto-oncogene tyrosine-protein kinase LCK

1

STI

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE

Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

HSA

493.615

6,860

3U5K

X-RAY DIFFRACTION

2011-10-11

2011-11-23

null

3U5K

4

1.8

experimental

10.1016/j.bmc.2011.10.080

Escherichia coli

Homo sapiens

Bromodomain-containing protein 4

1

08J

8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl

HSA

325.774

6,866

4AQW

ELECTRON MICROSCOPY

2012-04-19

2012-11-21

TA1

520

EC50

nM

4AQW

4

9.5

experimental

10.1074/JBC.M112.404228

Escherichia coli BL21

Homo sapiens

KINESIN-LIKE PROTEIN KIF11

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

6,871

4CKI

X-RAY DIFFRACTION

2014-01-06

2014-03-05

null

4CKI

9

2.116

experimental

10.1016/j.molcel.2014.01.015

Spodoptera frugiperda

Homo sapiens

PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET

1

ADN

ADENOSINE

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

HSA

267.245

6,872

4CKJ

X-RAY DIFFRACTION

2014-01-06

2014-03-05

null

4CKJ

17

1.65

experimental

10.1016/j.molcel.2014.01.015

Spodoptera frugiperda

Homo sapiens

PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET

1

ADN

ADENOSINE

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

HSA

267.245

6,874

4LNW

X-RAY DIFFRACTION

2013-07-12

2014-03-19

T3

2.3

Ki

nM

4LNW

2

1.9

experimental

10.1210/me.2013-1359

Escherichia coli

Homo sapiens

Thyroid hormone receptor alpha

1

T3

3,5,3'TRIIODOTHYRONINE

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

HSA

650.976

6,905

5TOA

X-RAY DIFFRACTION

2016-10-17

2017-06-28

EST

3.2

Ki

nM

5TOA

2

2.5

experimental

10.1038/s41598-017-03774-x

Escherichia coli

Homo sapiens

Estrogen receptor beta

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

6,999

6W9K

X-RAY DIFFRACTION

2020-03-23

2020-11-04

null

6W9K

2

1.6

experimental

10.1073/pnas.2006890117

null

Homo sapiens

Peroxisome proliferator-activated receptor gamma coactivator 1-alpha

2

TUA

prednisolone

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

HSA

360.45

7,001

7A79

X-RAY DIFFRACTION

2020-08-27

2020-10-21

null

7A79

2

2.05

experimental

10.3390/ijms21228457

null

Homo sapiens

Nuclear receptor coactivator 2

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

7,003

7KC4

ELECTRON MICROSCOPY

2020-10-05

2021-01-06

null

7KC4

5

3.19

experimental

10.1016/j.cell.2020.11.038

Homo sapiens

Protein wntless homolog

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

7,006

7O7K

X-RAY DIFFRACTION

2021-04-13

2021-11-24

6ZV

10

Ki

nM

7O7K

29

1.82

experimental

10.1038/s41467-021-26935-z

Escherichia coli 'BL21-Gold(DE3)pLysS AG

Homo sapiens

Dual specificity tyrosine-phosphorylation-regulated kinase 1A

1

FLC

CITRATE ANION

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

HSA

189.099

7,011

7QDT

X-RAY DIFFRACTION

2021-11-30

2022-01-26

T3

3.2

IC50

nM

7QDT

1

3

experimental

10.1128/MCB.00363-21

Escherichia coli

Homo sapiens

Isoform Alpha-1 of Thyroid hormone receptor alpha

1

T3

3,5,3'TRIIODOTHYRONINE

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

HSA

650.976

7,031

7SJ3

X-RAY DIFFRACTION

2021-10-15

2022-11-02

6ZV

2

IC50

nM

7SJ3

1

2.51

experimental

10.1038/s41523-022-00494-y

Spodoptera frugiperda

Homo sapiens

Cyclin-dependent kinase 4

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

7,058

8.00E+90

X-RAY DIFFRACTION

2022-08-26

2022-12-14

null

8.00E+90

7

1.85

experimental

10.1038/s41586-023-05755-9

Escherichia coli BL21(DE3)

Homo sapiens

Isoform 2 of Menin

1

OQ4

2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide

CCN(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC)F

HSA

630.831

7,060

8.00E+90

X-RAY DIFFRACTION

2022-08-26

2022-12-14

null

8.00E+90

7

1.85

experimental

10.1038/s41586-023-05755-9

Escherichia coli BL21(DE3)

Homo sapiens

Isoform 2 of Menin

1

MES

2-(N-MORPHOLINO)-ETHANESULFONIC ACID

C1COCC[NH+]1CCS(=O)(=O)[O-]

HSA

195.24

7,061

9ITE

ELECTRON MICROSCOPY

2024-07-19

2025-01-15

null

9ITE

5

3.06

experimental

10.1073/pnas.2415426122

Spodoptera frugiperda

Homo sapiens

engineered miniGa13

1

NKP

(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate

CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O

HSA

436.526

7,069

9SS9

X-RAY DIFFRACTION

2025-09-25

2026-02-18

null

9SS9

22

2.5

experimental

10.1111/febs.70428

Cricetulus griseus

Homo sapiens

Angiotensin-converting enzyme, soluble form

1

PGE

TRIETHYLENE GLYCOL

C(COCCOCCO)O

HSA

150.174

7,070

9SS9

X-RAY DIFFRACTION

2025-09-25

2026-02-18

null

9SS9

22

2.5

experimental

10.1111/febs.70428

Cricetulus griseus

Homo sapiens

Angiotensin-converting enzyme, soluble form

1

BCN

BICINE

C(CO)N(CCO)CC(=O)O

HSA

163.173

7,071

9SS9

X-RAY DIFFRACTION

2025-09-25

2026-02-18

null

9SS9

22

2.5

experimental

10.1111/febs.70428

Cricetulus griseus

Homo sapiens

Angiotensin-converting enzyme, soluble form

1

X8Z

L-CAPTOPRIL

CC(CS)C(=O)N1CCCC1C(=O)O

HSA

217.29

7,072

9SS9

X-RAY DIFFRACTION

2025-09-25

2026-02-18

null

9SS9

22

2.5

experimental

10.1111/febs.70428

Cricetulus griseus

Homo sapiens

Angiotensin-converting enzyme, soluble form

1

NAG

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

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

HSA

221.209

7,074

9SS9

X-RAY DIFFRACTION

2025-09-25

2026-02-18

null

9SS9

22

2.5

experimental

10.1111/febs.70428

Cricetulus griseus

Homo sapiens

Angiotensin-converting enzyme, soluble form

1

MCO

1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID

CC(CS)C(=O)N1CCCC1C(=O)O

HSA

217.29

7,075

9SS9

X-RAY DIFFRACTION

2025-09-25

2026-02-18

null

9SS9

22

2.5

experimental

10.1111/febs.70428

Cricetulus griseus

Homo sapiens

Angiotensin-converting enzyme, soluble form

1

PG4

TETRAETHYLENE GLYCOL

C(COCCOCCOCCO)O

HSA

194.227

7,076

1RLB

X-RAY DIFFRACTION

1995-02-20

1996-04-11

null

1RLB

2

3.1

experimental

null

Gallus gallus

RETINOL BINDING PROTEIN

2

REA

RETINOIC ACID

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

HSA

300.442

7,078

2H77

X-RAY DIFFRACTION

2006-06-01

2006-07-25

T3

2.3

Ki

nM

2H77

1

2.33

experimental

10.1016/j.jmb.2006.05.008

Escherichia coli BL21(DE3)

Homo sapiens

THRA protein

1

T3

3,5,3'TRIIODOTHYRONINE

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

HSA

650.976

7,098

3LXN

X-RAY DIFFRACTION

2010-02-25

2010-06-02

MI1

112

IC50

nM

3LXN

1

2.5

experimental

10.1016/j.jmb.2010.05.020

Spodoptera frugiperda

Homo sapiens

Non-receptor tyrosine-protein kinase TYK2

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

7,141

4CK5

ELECTRON MICROSCOPY

2013-12-30

2014-02-05

TA1

520

EC50

nM

4CK5

5

10

experimental

10.1073/PNAS.1319848111

Escherichia coli BL21

Homo sapiens

KINESIN-LIKE PROTEIN KIF11

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

7,146

4IB4

X-RAY DIFFRACTION

2012-12-07

2013-03-13

null

4IB4

11

2.7

experimental

10.1126/science.1232808

Spodoptera frugiperda

Homo sapiens, Escherichia coli

Chimera protein of human 5-hydroxytryptamine receptor 2B and E. Coli soluble cytochrome b562

1

ERM

Ergotamine

CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C5CN(C6Cc7c[nH]c8c7c(ccc8)C6=C5)C

HSA

581.673

7,147

4IB4

X-RAY DIFFRACTION

2012-12-07

2013-03-13

null

4IB4

11

2.7

experimental

10.1126/science.1232808

Spodoptera frugiperda

Homo sapiens, Escherichia coli

Chimera protein of human 5-hydroxytryptamine receptor 2B and E. Coli soluble cytochrome b562

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

7,148

4IB4

X-RAY DIFFRACTION

2012-12-07

2013-03-13

null

4IB4

11

2.7

experimental

10.1126/science.1232808

Spodoptera frugiperda

Homo sapiens, Escherichia coli

Chimera protein of human 5-hydroxytryptamine receptor 2B and E. Coli soluble cytochrome b562

1

CLR

CHOLESTEROL

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

HSA

386.664

7,149

4IB4

X-RAY DIFFRACTION

2012-12-07

2013-03-13

null

4IB4

11

2.7

experimental

10.1126/science.1232808

Spodoptera frugiperda

Homo sapiens, Escherichia coli

Chimera protein of human 5-hydroxytryptamine receptor 2B and E. Coli soluble cytochrome b562

1

OLC

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

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

HSA

356.547

7,150

4IB4

X-RAY DIFFRACTION

2012-12-07

2013-03-13

null

4IB4

11

2.7

experimental

10.1126/science.1232808

Spodoptera frugiperda

Homo sapiens, Escherichia coli

Chimera protein of human 5-hydroxytryptamine receptor 2B and E. Coli soluble cytochrome b562

1

OLB

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

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

HSA

356.547

7,151

4IB4

X-RAY DIFFRACTION

2012-12-07

2013-03-13

null

4IB4

11

2.7

experimental

10.1126/science.1232808

Spodoptera frugiperda

Homo sapiens, Escherichia coli

Chimera protein of human 5-hydroxytryptamine receptor 2B and E. Coli soluble cytochrome b562

1

OLA

OLEIC ACID

CCCCCCCCC=CCCCCCCCC(=O)O

HSA

282.468

7,153

4J26

X-RAY DIFFRACTION

2013-02-04

2013-03-13

EST

4.1

Kd

nM

4J26

2

2.3

experimental

10.1021/ja311748r

null

12-mer Peptide

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

7,247

4ODR

X-RAY DIFFRACTION

2014-01-10

2015-01-14

null

4ODR

16

1.929

experimental

10.1186/s12915-016-0300-3

Escherichia coli

Thermus thermophilus, Homo sapiens

Peptidyl-prolyl cis-trans isomerase SlyD, Peptidyl-prolyl cis-trans isomerase FKBP1A chimera

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

7,257

5TDZ

X-RAY DIFFRACTION

2016-09-20

2017-08-09

null

5TDZ

10

2

experimental

10.1107/S2059798317009871

Escherichia coli

Homo sapiens

ATP-citrate synthase

2

TLA

L(+)-TARTARIC ACID

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

HSA

150.086

7,265

6DWN

X-RAY DIFFRACTION

2018-06-26

2018-10-03

null

6DWN

10

3

experimental

10.1074/jbc.RA118.005588

Escherichia coli

Homo sapiens

Cytochrome P450 1A1

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

7,266

6DWN

X-RAY DIFFRACTION

2018-06-26

2018-10-03

null

6DWN

10

3

experimental

10.1074/jbc.RA118.005588

Escherichia coli

Homo sapiens

Cytochrome P450 1A1

1

AQ4

[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE

COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

HSA

393.443

7,267

6DWN

X-RAY DIFFRACTION

2018-06-26

2018-10-03

null

6DWN

10

3

experimental

10.1074/jbc.RA118.005588

Escherichia coli

Homo sapiens

Cytochrome P450 1A1

1

CPS

3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE

CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

HSA

614.89

7,280

6QUS

ELECTRON MICROSCOPY

2019-02-28

2019-11-27

null

6QUS

8

3.7

experimental

10.1038/s41467-019-13247-6

null

Homo sapiens

Tubulin beta 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

7,284

6QVJ

ELECTRON MICROSCOPY

2019-03-02

2019-11-27

null

6QVJ

8

3.8

experimental

10.1038/s41467-019-13247-6

null

Homo sapiens

Tubulin beta 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

7,288

7AXL

X-RAY DIFFRACTION

2020-11-09

2021-01-13

null

7AXL

3

2.5

experimental

10.1073/pnas.2020551118

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

7,289

7AXL

X-RAY DIFFRACTION

2020-11-09

2021-01-13

null

7AXL

3

2.5

experimental

10.1073/pnas.2020551118

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

S65

heptachlor endo-epoxide

C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl

HSA

389.32

7,372

7KJX

ELECTRON MICROSCOPY

2020-10-26

2021-03-17

null

7KJX

2

3.1

experimental

10.1038/s41467-021-22628-9

Escherichia coli

Human immunodeficiency virus type 1 BH10

Reverse transcriptase/ribonuclease H

1

NVP

11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE

Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4

HSA

266.304

7,377

8SE4

X-RAY DIFFRACTION

2023-04-07

2025-08-20

null

8SE4

9

2.68

experimental

null

Homo sapiens

Protein kinase C beta type

1

ADN

ADENOSINE

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

HSA

267.245

7,381

9HCR

X-RAY DIFFRACTION

2024-11-11

2025-11-19

null

9HCR

6

1.931

experimental

10.1038/s41598-025-23858-3

Escherichia coli

Homo sapiens

Telomeric repeat-binding factor 1

1

W1P

5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

CC1=NN(C(=O)C1)c2ccccc2

HSA

174.203

7,387

9QAM

X-RAY DIFFRACTION

2025-02-28

2025-11-12

null

9QAM

11

1.85

experimental

10.1021/acsbiomedchemau.5c00089

Cricetulus griseus

Homo sapiens

Angiotensin-converting enzyme, soluble form

1

CPF

1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID

c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4

HSA

331.347

7,390

1G5Y

X-RAY DIFFRACTION

2000-11-02

2001-05-02

REA

50,000

IC50

nM

1G5Y

2

experimental

10.1101/gad.802300

Escherichia coli

Homo sapiens

RETINOIC ACID RECEPTOR RXR-ALPHA

1

REA

RETINOIC ACID

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

HSA

300.442

7,393

1QAB

X-RAY DIFFRACTION

1999-02-03

1999-02-16

null

1QAB

2

3.2

experimental

10.1021/bi982291i

null

Homo sapiens

PROTEIN (retinol binding protein)

2

RTL

RETINOL

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

HSA

286.459

7,395

2H79

X-RAY DIFFRACTION

2006-06-01

2006-07-25

T3

0.06

Kd

nM

2H79

1

1.87

experimental

10.1016/j.jmb.2006.05.008

Escherichia coli

Homo sapiens

THRA protein

1

T3

3,5,3'TRIIODOTHYRONINE

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

HSA

650.976

7,415

2LBD

X-RAY DIFFRACTION

1997-08-19

1997-11-12

REA

1,000

IC50

nM

2LBD

1

2.06

experimental

10.1038/378681a0

Escherichia coli BL21(DE3)

Homo sapiens

RETINOIC ACID RECEPTOR GAMMA

1

REA

RETINOIC ACID

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

HSA

300.442

7,417

2W8Y

X-RAY DIFFRACTION

2009-01-20

2009-04-28

486

0.045

IC50

nM

2W8Y

4

1.8

experimental

10.1074/JBC.M109.007872

Escherichia coli

Homo sapiens

PROGESTERONE RECEPTOR

1

486

11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE

CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O

HSA

429.604

7,455

3U5J

X-RAY DIFFRACTION

2011-10-11

2011-11-23

08H

2,460

Kd

nM

3U5J

5

1.6

experimental

10.1016/j.bmc.2011.10.080

Escherichia coli

Homo sapiens

Bromodomain-containing protein 4

1

08H

8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl

HSA

308.772

7,463

4CK7

ELECTRON MICROSCOPY

2013-12-30

2014-02-05

TA1

520

EC50

nM

4CK7

7

9.2

experimental

10.1073/PNAS.1319848111

Escherichia coli BL21

Homo sapiens

KINESIN-LIKE PROTEIN KIF11

3

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

7,469

4J24

X-RAY DIFFRACTION

2013-02-04

2013-03-13

EST

0.04

EC50

nM

4J24

4

2.1

experimental

10.1021/ja311748r

null

19-mer peptide

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

7,568

5OGC

ELECTRON MICROSCOPY

2017-07-12

2017-10-25

9V5

1,700

IC50

nM

5OGC

6

4.8

experimental

10.1073/pnas.1712169114

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

7,575

6FEK

X-RAY DIFFRACTION

2018-01-02

2018-02-28

null

6FEK

4

2.3

experimental

10.1038/s41467-018-02994-7

Spodoptera frugiperda

Homo sapiens

Proto-oncogene tyrosine-protein kinase receptor Ret

1

ADN

ADENOSINE

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

HSA

267.245

7,578

7LWD

ELECTRON MICROSCOPY

2021-03-01

2021-08-11

IXX

29

Ki

nM

7LWD

3

3.65

experimental

10.1038/s41467-021-25363-3

Homo sapiens

Sodium-dependent serotonin transporter

1

IXX

3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE

CN(C)CCCN1c2ccccc2CCc3c1cccc3

HSA

280.415

7,623

7SFL

ELECTRON MICROSCOPY

2021-10-04

2022-09-28

null

7SFL

2

3.87

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

7,625

7UJ4

X-RAY DIFFRACTION

2022-03-30

2022-12-14

null

7UJ4

6

1.96

experimental

10.1038/s41586-023-05755-9

Escherichia coli BL21(DE3)

Homo sapiens

Isoform 2 of Menin

1

OQ4

2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide

CCN(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC)F

HSA

630.831

7,626

8YRG

ELECTRON MICROSCOPY

2024-03-21

2024-05-22

null

8YRG

1

3.14

experimental

10.1126/scitranslmed.adk8198

Spodoptera frugiperda

Homo sapiens

Gs-mini-Gq chimera

1

A1LZU

[2,6-di(propan-2-yl)phenoxy]methyl dihydrogen phosphate

CC(C)c1cccc(c1OCOP(=O)(O)O)C(C)C

HSA

288.28

7,631

9HDF

X-RAY DIFFRACTION

2024-11-12

2025-11-12

null

9HDF

91

2.78

experimental

10.1093/nar/gkaf1003

null

Homo sapiens

Nuclear receptor subfamily 0 group B member 2

3

DEX

DEXAMETHASONE

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

HSA

392.467

7,641

9HQ4

ELECTRON MICROSCOPY

2024-12-16

2025-09-17

null

9HQ4

10

3.28

experimental

10.1126/sciadv.adw1561

Homo sapiens

Pseudomonas pavonaceae, Homo sapiens

Tubulin polyglutamylase TTLL11

3

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

7,644

9ITB

ELECTRON MICROSCOPY

2024-07-19

2025-01-15

null

9ITB

5

2.89

experimental

10.1073/pnas.2415426122

Spodoptera frugiperda

Homo sapiens

Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

7,664

3L5N

X-RAY DIFFRACTION

2009-12-22

2010-08-04

null

3L5N

4

7.536

experimental

10.1016/j.jmb.2010.07.029

Escherichia coli

Staphylococcus aureus subsp. aureus Mu50

Staphylococcal complement inhibitor

3

NAG

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

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

HSA

221.209

7,667

3EX7

X-RAY DIFFRACTION

2008-10-16

2008-12-09

null

3EX7

6

2.301

experimental

10.1261/rna.1283109

null

RNA (5'-R(*UP*UP*UP*UP*UP*U)-3')

5

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

7,673

2KUH

SOLUTION NMR

2010-02-17

2010-03-09

null

2KUH

3

null

experimental

null

Escherichia coli

Homo sapiens

Calmodulin

1

HLT

2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE

C(C(F)(F)F)(Cl)Br

HSA

197.381

7,675

3V99

X-RAY DIFFRACTION

2011-12-23

2012-05-02

null

3V99

3

2.252

experimental

10.1096/fj.12-205286

Escherichia coli

Homo sapiens

Arachidonate 5-lipoxygenase

1

ACD

ARACHIDONIC ACID

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

HSA

304.474

7,676

4O0S

X-RAY DIFFRACTION

2013-12-14

2014-12-17

null

4O0S

1

2.5

experimental

null

Escherichia coli

Homo sapiens

Aurora kinase A

1

ADN

ADENOSINE

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

HSA

267.245

7,677

4O0W

X-RAY DIFFRACTION

2013-12-14

2014-12-17

null

4O0W

1

2.6

experimental

null

Escherichia coli

Homo sapiens

Aurora kinase A

1

ADN

ADENOSINE

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

HSA

267.245

7,686

5MIO

X-RAY DIFFRACTION

2016-11-28

2017-07-19

LOC

2,620

IC50

nM

5MIO

6

3.19

experimental

10.1038/s41467-017-00091-9

Escherichia coli

Homo sapiens

Kinesin-like protein KIF2C,KIF2C FUSED TO A DARPIN,KIF2C FUSED TO A DARPIN

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

7,696

6G0G

X-RAY DIFFRACTION

2018-03-18

2020-01-08

null

6G0G

4

1.478

experimental

10.26434/chemrxiv.11472618

Escherichia coli BL21(DE3)

Homo sapiens

Bromodomain-containing protein 4

1

SAS

2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID

c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O

HSA

398.4

7,700

7AXJ

X-RAY DIFFRACTION

2020-11-09

2021-01-13

CL6

2,700

EC50

nM

7AXJ

2

2.3

experimental

10.1073/pnas.2020551118

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

CL6

1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE

c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4

HSA

344.845

7,701

7AXJ

X-RAY DIFFRACTION

2020-11-09

2021-01-13

CL6

2,700

EC50

nM

7AXJ

2

2.3

experimental

10.1073/pnas.2020551118

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

7,708

8VA5

X-RAY DIFFRACTION

2023-12-11

2024-11-20

null

8VA5

7

1.3

experimental

10.1016/S1470-2045(24)00386-3

Escherichia coli

Homo sapiens

Menin

1

K5O

Ziftomenib

Cc1c(ccc2c1cc(n2CC(C)N3CCN(CC3)S(=O)(=O)C)C#N)CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F

HSA

717.888

7,710

8VA5

X-RAY DIFFRACTION

2023-12-11

2024-11-20

null

8VA5

7

1.3

experimental

10.1016/S1470-2045(24)00386-3

Escherichia coli

Homo sapiens

Menin

1

PG4

TETRAETHYLENE GLYCOL

C(COCCOCCOCCO)O

HSA

194.227

7,713

9CTF

ELECTRON MICROSCOPY

2024-07-25

2025-01-22

null

9CTF

24

3.9

experimental

10.1038/s44318-025-00361-z

Homo sapiens

ATP-dependent translocase ABCB1

1

UPL

UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID

CCCCCCCCCCCCCC(CCCCCCCCC)CCCCCCCCCCC

HSA

478.934

7,714

9CTF

ELECTRON MICROSCOPY

2024-07-25

2025-01-22

null

9CTF

24

3.9

experimental

10.1038/s44318-025-00361-z

Homo sapiens

ATP-dependent translocase ABCB1

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

7,715

9CTF

ELECTRON MICROSCOPY

2024-07-25

2025-01-22

null

9CTF

24

3.9

experimental

10.1038/s44318-025-00361-z

Homo sapiens

ATP-dependent translocase ABCB1

1

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

7,716

9D5E

X-RAY DIFFRACTION

2024-08-13

2025-10-29

null

9D5E

3

1.5

experimental

null

Escherichia coli

Homo sapiens

Alpha-parvin

2

IRE

Gefitinib

COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

446.91

7,718

9ZCZ

ELECTRON MICROSCOPY

2025-11-24

2026-02-25

null

9ZCZ

8

2.3

experimental

null

Homo sapiens

Aquaporin-1

1

CLR

CHOLESTEROL

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

HSA

386.664

7,719

9ZCZ

ELECTRON MICROSCOPY

2025-11-24

2026-02-25

null

9ZCZ

8

2.3

experimental

null

Homo sapiens

Aquaporin-1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

7,720

1MUO

X-RAY DIFFRACTION

2002-09-24

2003-04-15

null

1MUO

1

2.9

experimental

10.1074/jbc.C200426200

null

Homo sapiens

Aurora-related kinase 1

1

ADN

ADENOSINE

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

HSA

267.245

7,721

2J3T

X-RAY DIFFRACTION

2006-08-23

2006-11-22

null

2J3T

1

2.4

experimental

10.1016/J.CELL.2006.09.029

Escherichia coli BL21(DE3)

Mus musculus

TRAFFICKING PROTEIN PARTICLE COMPLEX SUBUNIT 3

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

7,725

4O0U

X-RAY DIFFRACTION

2013-12-14

2014-12-17

null

4O0U

1

2.6

experimental

null

Escherichia coli

Homo sapiens

Aurora kinase A

1

ADN

ADENOSINE

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

HSA

267.245

7,731

4UXP

ELECTRON MICROSCOPY

2014-08-27

2014-09-24

TA1

520

EC50

nM

4UXP

7

6.3

experimental

10.7554/ELIFE.03680

Escherichia coli

Homo sapiens

KINESIN-3 MOTOR DOMAIN

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

7,737

6BSH

X-RAY DIFFRACTION

2017-12-03

2018-01-03

EFZ

50

IC50

nM

6BSH

10

2.649

experimental

10.1073/pnas.1719746115

null

Homo sapiens

RNA (25-MER)

4

EFZ

(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE

c1cc2c(cc1Cl)C(OC(=O)N2)(C#CC3CC3)C(F)(F)F

HSA

315.678