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7PX5
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BU of 7px5 by Molmil
ATAD2 in complex with 1-Methyl-2-quinolone
Descriptor: 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ...
Authors:Martin, M.P, Noble, M.E.N.
Deposit date:2021-10-07
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Exiting the tunnel of uncertainty: crystal soak to validated hit.
Acta Crystallogr D Struct Biol, 78, 2022
8D89
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BU of 8d89 by Molmil
Crystal structure of a novel GH5 enzyme retrieved from capybara gut metagenome
Descriptor: 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ACETATE ION, CHLORIDE ION, ...
Authors:Martins, M.P, Morais, M.A.B, Murakami, M.T.
Deposit date:2022-06-08
Release date:2022-11-02
Last modified:2022-11-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Glycoside hydrolase subfamily GH5_57 features a highly redesigned catalytic interface to process complex hetero-beta-mannans.
Acta Crystallogr D Struct Biol, 78, 2022
3UO6
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BU of 3uo6 by Molmil
Aurora A in complex with YL5-083
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8002 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOJ
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BU of 3uoj by Molmil
Aurora A in complex with RPM1715
Descriptor: 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.9003 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UP2
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BU of 3up2 by Molmil
Aurora A in complex with RPM1686
Descriptor: 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-17
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3001 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UO5
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BU of 3uo5 by Molmil
Aurora A in complex with YL1-038-31
Descriptor: 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Serine/Threonine-Protein Kinase 6
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.7012 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOD
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BU of 3uod by Molmil
Aurora A in complex with RPM1693
Descriptor: 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A, ...
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5002 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UNZ
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BU of 3unz by Molmil
Aurora A in Complex with RPM1679
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOH
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BU of 3uoh by Molmil
Aurora A in complex with RPM1722
Descriptor: 1,2-ETHANEDIOL, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.8002 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOK
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BU of 3uok by Molmil
Aurora A in complex with YL5-81-1
Descriptor: 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.9506 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UOL
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BU of 3uol by Molmil
Aurora A in complex with SO2-162
Descriptor: 1,2-ETHANEDIOL, Aurora kinase A, N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UO4
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BU of 3uo4 by Molmil
Aurora A in complex with RPM1680
Descriptor: 1,2-ETHANEDIOL, 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-16
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
4KCX
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BU of 4kcx by Molmil
BRDT in complex with Dinaciclib
Descriptor: 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Bromodomain testis-specific protein, CHLORIDE ION
Authors:Martin, M.P, Schonbrunn, E.
Deposit date:2013-04-24
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains.
Acs Chem.Biol., 8, 2013
4KD1
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BU of 4kd1 by Molmil
CDK2 in complex with Dinaciclib
Descriptor: 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2
Authors:Martin, M.P, Schonbrunn, E.
Deposit date:2013-04-24
Release date:2013-09-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains.
Acs Chem.Biol., 8, 2013
7JVI
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BU of 7jvi by Molmil
Crystal structure of a beta-helix domain retrieved from capybara gut metagenome
Descriptor: Beta-helix domain, CALCIUM ION
Authors:Martins, M.P, Genoroso, W.C, Domingues, M.N, Persinoti, G.F, Morais, M.A.B, Murakami, M.T.
Deposit date:2020-08-21
Release date:2021-09-08
Last modified:2022-03-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Gut microbiome of the largest living rodent harbors unprecedented enzymatic systems to degrade plant polysaccharides.
Nat Commun, 13, 2022
5LRQ
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BU of 5lrq by Molmil
BRD4 in complex with ERK5 inhibitor XMD8-92
Descriptor: 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
Authors:Martin, M.P, Noble, M.E.M.
Deposit date:2016-08-19
Release date:2017-08-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4.
Eur.J.Med.Chem., 178, 2019
3TV7
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BU of 3tv7 by Molmil
Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342
Descriptor: 1,2-ETHANEDIOL, 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-09-19
Release date:2012-02-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2).
Medchemcomm, 3, 2012
3TWJ
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BU of 3twj by Molmil
Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447
Descriptor: 1,2-ETHANEDIOL, 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-09-21
Release date:2012-08-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:RKI-1447 Is a Potent Inhibitor of the Rho-Associated ROCK Kinases with Anti-Invasive and Antitumor Activities in Breast Cancer.
Cancer Res., 72, 2012
3UNJ
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BU of 3unj by Molmil
CDK2 in complex with inhibitor YL1-038-31
Descriptor: 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION
Authors:Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E.
Deposit date:2011-11-15
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.9001 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UNK
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BU of 3unk by Molmil
CDK2 in complex with inhibitor YL5-083
Descriptor: 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION
Authors:Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E.
Deposit date:2011-11-15
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Acs Chem.Biol., 7, 2012
3UP7
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BU of 3up7 by Molmil
Aurora A in complex with YL1-038-09
Descriptor: 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2011-11-17
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
3V8S
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BU of 3v8s by Molmil
Human RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK 1) IN COMPLEX WITH INDAZOLE DERIVATIVE (COMPOUND 18)
Descriptor: 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea, Rho-associated protein kinase 1
Authors:Martin, M.P, Zhu, J.-Yi, Schonbrunn, E.
Deposit date:2011-12-23
Release date:2012-02-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.286 Å)
Cite:Fragment-based and structure-guided discovery and optimization of rho kinase inhibitors.
J.Med.Chem., 55, 2012
4EZ7
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BU of 4ez7 by Molmil
CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid
Descriptor: 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cyclin-dependent kinase 2, ...
Authors:Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2012-05-02
Release date:2012-08-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
4DED
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BU of 4ded by Molmil
Aurora A in complex with YL1-038-21
Descriptor: 1,2-ETHANEDIOL, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, Aurora kinase A
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2012-01-20
Release date:2012-08-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
4DEE
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BU of 4dee by Molmil
Aurora A in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION
Authors:Martin, M.P, Zhu, J.-Y, Schonbrunn, E.
Deposit date:2012-01-20
Release date:2012-08-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012

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