2RHQ
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![BU of 2rhq by Molmil](/molmil-images/mine/2rhq) | PheRS from Staphylococcus haemolyticus- rational protein engineering and inhibitor studies | Descriptor: | 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea, Phenylalanyl-tRNA synthetase alpha chain, Phenylalanyl-tRNA synthetase beta chain, ... | Authors: | Evdokimov, A.G, Mekel, M. | Deposit date: | 2007-10-09 | Release date: | 2007-11-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Rational protein engineering in action: the first crystal structure of a phenylalanine tRNA synthetase from Staphylococcus haemolyticus. J.Struct.Biol., 162, 2008
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1SKJ
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![BU of 1skj by Molmil](/molmil-images/mine/1skj) | COCRYSTAL STRUCTURE OF UREA-SUBSTITUTED PHOSPHOPEPTIDE COMPLEX | Descriptor: | 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID, PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN | Authors: | Holland, D.R, Rubin, J.R. | Deposit date: | 1997-09-18 | Release date: | 1998-02-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis, and cocrystal structure of a nonpeptide Src SH2 domain ligand. J.Med.Chem., 40, 1997
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4FF8
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![BU of 4ff8 by Molmil](/molmil-images/mine/4ff8) | Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) | Descriptor: | 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Tyrosine-protein kinase receptor TYRO3 | Authors: | Ohren, J.F, Powell, N.A, Kohrt, J, Perrin, L.A. | Deposit date: | 2012-05-31 | Release date: | 2013-03-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg.Med.Chem.Lett., 23, 2013
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4FEQ
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![BU of 4feq by Molmil](/molmil-images/mine/4feq) | Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky) | Descriptor: | 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase receptor TYRO3 | Authors: | Ohren, J.F, Powell, N.A, Kohrt, J.T, Perrin, L.A. | Deposit date: | 2012-05-30 | Release date: | 2013-03-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase. Bioorg.Med.Chem.Lett., 23, 2013
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2OW9
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![BU of 2ow9 by Molmil](/molmil-images/mine/2ow9) | Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor | Descriptor: | ACETOHYDROXAMIC ACID, BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE, CALCIUM ION, ... | Authors: | Pavlovsky, A.G. | Deposit date: | 2007-02-15 | Release date: | 2007-02-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects. J.Biol.Chem., 282, 2007
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2Q8S
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![BU of 2q8s by Molmil](/molmil-images/mine/2q8s) | |
5OTE
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![BU of 5ote by Molmil](/molmil-images/mine/5ote) | MRCK beta in complex with BDP-00008900 | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole, CHLORIDE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2017-08-21 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer. Cancer Res., 78, 2018
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5OTF
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![BU of 5otf by Molmil](/molmil-images/mine/5otf) | MRCK beta in complex with BDP-00009066 | Descriptor: | (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Schuettelkopf, A.W. | Deposit date: | 2017-08-21 | Release date: | 2018-02-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer. Cancer Res., 78, 2018
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3DNG
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![BU of 3dng by Molmil](/molmil-images/mine/3dng) | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | Descriptor: | (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide, CALCIUM ION, Neutrophil collagenase, ... | Authors: | Pochetti, G, Montanari, R, Mazza, F. | Deposit date: | 2008-07-02 | Release date: | 2009-03-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8) J.Med.Chem., 52, 2009
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3DPF
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![BU of 3dpf by Molmil](/molmil-images/mine/3dpf) | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, ... | Authors: | Pochetti, G, Montanari, R, Mazza, F. | Deposit date: | 2008-07-08 | Release date: | 2009-03-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8) J.Med.Chem., 52, 2009
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3DY7
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![BU of 3dy7 by Molmil](/molmil-images/mine/3dy7) | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | Descriptor: | (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | Deposit date: | 2008-07-25 | Release date: | 2009-06-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK? Bioorg.Med.Chem.Lett., 19, 2009
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3DPE
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![BU of 3dpe by Molmil](/molmil-images/mine/3dpe) | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | Descriptor: | CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, Neutrophil collagenase, ... | Authors: | Pochetti, G, Montanari, R, Mazza, F. | Deposit date: | 2008-07-08 | Release date: | 2009-03-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8) J.Med.Chem., 52, 2009
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3EQB
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![BU of 3eqb by Molmil](/molmil-images/mine/3eqb) | X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | Authors: | Ohren, J.F, Pavlovsky, A, Zhang, E. | Deposit date: | 2008-09-30 | Release date: | 2008-11-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | 2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase). Bioorg.Med.Chem.Lett., 18, 2008
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2G1O
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![BU of 2g1o by Molmil](/molmil-images/mine/2g1o) | |
2G1N
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![BU of 2g1n by Molmil](/molmil-images/mine/2g1n) | Ketopiperazine-based renin inhibitors: Optimization of the "C" ring | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE, Renin | Authors: | Holsworth, D.D. | Deposit date: | 2006-02-14 | Release date: | 2006-06-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ketopiperazine-based renin inhibitors: Optimization of the "C" ring BIOORG.MED.CHEM.LETT., 16, 2006
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2IKO
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![BU of 2iko by Molmil](/molmil-images/mine/2iko) | Crystal Structure of Human Renin Complexed with Inhibitor | Descriptor: | 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin | Authors: | Mochalkin, I. | Deposit date: | 2006-10-02 | Release date: | 2006-11-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal.Biochem., 360, 2007
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