2XKC
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![BU of 2xkc by Molmil](/molmil-images/mine/2xkc) | Structure of Nek2 bound to aminopyrazine compound 14 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XK8
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![BU of 2xk8 by Molmil](/molmil-images/mine/2xk8) | Structure of Nek2 bound to aminopyrazine compound 15 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XK6
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![BU of 2xk6 by Molmil](/molmil-images/mine/2xk6) | Structure of Nek2 bound to aminopyrazine compound 36 | Descriptor: | CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2, cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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1DQU
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![BU of 1dqu by Molmil](/molmil-images/mine/1dqu) | CRYSTAL STRUCTURE OF THE ISOCITRATE LYASE FROM ASPERGILLUS NIDULANS | Descriptor: | ISOCITRATE LYASE | Authors: | Britton, K.L, Langridge, S.J, Baker, P.J, Weeradechapon, K, Sedelnikova, S.E, De Lucas, J.R, Rice, D.W, Turner, G. | Deposit date: | 2000-01-05 | Release date: | 2000-05-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The crystal structure and active site location of isocitrate lyase from the fungus Aspergillus nidulans. Structure Fold.Des., 8, 2000
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4A4X
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![BU of 4a4x by Molmil](/molmil-images/mine/4a4x) | NEK2-EDE bound to CCT248662 | Descriptor: | 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2011-10-20 | Release date: | 2012-04-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
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2XK7
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![BU of 2xk7 by Molmil](/molmil-images/mine/2xk7) | Structure of Nek2 bound to aminopyrazine compound 23 | Descriptor: | (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.992 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XKE
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![BU of 2xke by Molmil](/molmil-images/mine/2xke) | Structure of Nek2 bound to Aminipyrazine Compound 5 | Descriptor: | 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-11-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.203 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XKD
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![BU of 2xkd by Molmil](/molmil-images/mine/2xkd) | Structure of Nek2 bound to aminopyrazine compound 12 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XKF
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![BU of 2xkf by Molmil](/molmil-images/mine/2xkf) | Structure of Nek2 bound to aminopyrazine compound 2 | Descriptor: | 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2RJQ
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![BU of 2rjq by Molmil](/molmil-images/mine/2rjq) | Crystal structure of ADAMTS5 with inhibitor bound | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, ADAMTS-5, ... | Authors: | Mosyak, L, Stahl, M, Somers, W. | Deposit date: | 2007-10-15 | Release date: | 2007-12-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal structures of the two major aggrecan degrading enzymes, ADAMTS4 and ADAMTS5. Protein Sci., 17, 2008
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4OB1
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![BU of 4ob1 by Molmil](/molmil-images/mine/4ob1) | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | Deposit date: | 2014-01-06 | Release date: | 2014-11-26 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile. J.Am.Chem.Soc., 136, 2014
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7VDQ
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![BU of 7vdq by Molmil](/molmil-images/mine/7vdq) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 7 | Descriptor: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid, Cyclin-dependent kinase 5 activator 1, p25, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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2RJP
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![BU of 2rjp by Molmil](/molmil-images/mine/2rjp) | Crystal structure of ADAMTS4 with inhibitor bound | Descriptor: | ADAMTS-4, CALCIUM ION, N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-D-valine, ... | Authors: | Mosyak, L, Stahl, M, Somers, W. | Deposit date: | 2007-10-15 | Release date: | 2007-12-11 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of the two major aggrecan degrading enzymes, ADAMTS4 and ADAMTS5. Protein Sci., 17, 2008
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7VDS
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![BU of 7vds by Molmil](/molmil-images/mine/7vds) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 | Descriptor: | 1,2-ETHANEDIOL, 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile, CHLORIDE ION, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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7VDR
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![BU of 7vdr by Molmil](/molmil-images/mine/7vdr) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | Descriptor: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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3T38
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![BU of 3t38 by Molmil](/molmil-images/mine/3t38) | Corynebacterium glutamicum thioredoxin-dependent arsenate reductase Cg_ArsC1' | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, Arsenate Reductase | Authors: | Messens, J, Wahni, K, Dufe, T.V. | Deposit date: | 2011-07-25 | Release date: | 2011-11-23 | Last modified: | 2011-11-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Corynebacterium glutamicum survives arsenic stress with arsenate reductases coupled to two distinct redox mechanisms. Mol.Microbiol., 82, 2011
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6B0D
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![BU of 6b0d by Molmil](/molmil-images/mine/6b0d) | An E. coli DPS protein from ferritin superfamily | Descriptor: | DNA protection during starvation protein, FORMIC ACID, SODIUM ION | Authors: | Rui, W, Ruslan, S, Ronan, K, Adam, J.S. | Deposit date: | 2017-09-14 | Release date: | 2018-09-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | SIMBAD: a sequence-independent molecular-replacement pipeline. Acta Crystallogr D Struct Biol, 74, 2018
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5UP4
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![BU of 5up4 by Molmil](/molmil-images/mine/5up4) | |
5VKO
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![BU of 5vko by Molmil](/molmil-images/mine/5vko) | SPT6 tSH2-RPB1 1468-1500 pT1471, pS1493 | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, ISOPROPYL ALCOHOL, Transcription elongation factor SPT6 | Authors: | Sdano, M.A, Whitby, F.G, Hill, C.P. | Deposit date: | 2017-04-21 | Release date: | 2017-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A novel SH2 recognition mechanism recruits Spt6 to the doubly phosphorylated RNA polymerase II linker at sites of transcription. Elife, 6, 2017
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4OB3
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![BU of 4ob3 by Molmil](/molmil-images/mine/4ob3) | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila : A Reference Structure to Boronic Acid Inhibition of Nitrile Hydratase | Descriptor: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, ... | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | Deposit date: | 2014-01-06 | Release date: | 2014-11-26 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile. J.Am.Chem.Soc., 136, 2014
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3RH0
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![BU of 3rh0 by Molmil](/molmil-images/mine/3rh0) | |
3C22
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![BU of 3c22 by Molmil](/molmil-images/mine/3c22) | |
7VDU
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![BU of 7vdu by Molmil](/molmil-images/mine/7vdu) | The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | Descriptor: | Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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7VDP
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![BU of 7vdp by Molmil](/molmil-images/mine/7vdp) | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase 5 activator 1, ... | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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5VKL
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![BU of 5vkl by Molmil](/molmil-images/mine/5vkl) | SPT6 tSH2-RPB1 1476-1500 pS1493 | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, Transcription elongation factor SPT6 | Authors: | Sdano, M.A, Whitby, F.G, Hill, C.P. | Deposit date: | 2017-04-21 | Release date: | 2017-10-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | A novel SH2 recognition mechanism recruits Spt6 to the doubly phosphorylated RNA polymerase II linker at sites of transcription. Elife, 6, 2017
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