7BK2
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![BU of 7bk2 by Molmil](/molmil-images/mine/7bk2) | Crystal structure of CHK1-10pt-mutant complex with compound 44 | Descriptor: | 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | Deposit date: | 2021-01-15 | Release date: | 2021-07-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
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3N85
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5THP
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![BU of 5thp by Molmil](/molmil-images/mine/5thp) | Rhodocetin in complex with the integrin alpha2-A domain | Descriptor: | CHLORIDE ION, GLYCEROL, Integrin alpha-2, ... | Authors: | McDougall, M, Orriss, G.L, Stetefeld, J. | Deposit date: | 2016-09-30 | Release date: | 2017-08-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.006 Å) | Cite: | Dramatic and concerted conformational changes enable rhodocetin to block alpha 2 beta 1 integrin selectively. PLoS Biol., 15, 2017
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3P2Z
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![BU of 3p2z by Molmil](/molmil-images/mine/3p2z) | Polo-like kinase I Polo-box domain in complex with PLHSpTA phosphopeptide from PBIP1 | Descriptor: | GLYCEROL, Serine/threonine-protein kinase PLK1, phosphopeptide | Authors: | Sledz, P, Stubbs, C.J, Hyvonen, M, Abell, C. | Deposit date: | 2010-10-04 | Release date: | 2011-04-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1 Angew.Chem.Int.Ed.Engl., 50, 2011
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3P36
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![BU of 3p36 by Molmil](/molmil-images/mine/3p36) | Polo-like kinase I Polo-box domain in complex with DPPLHSpTA phosphopeptide from PBIP1 | Descriptor: | GLYCEROL, PHOSPHATE ION, Serine/threonine-protein kinase PLK1, ... | Authors: | Sledz, P, Stubbs, C.J, Hyvonen, M, Abell, C. | Deposit date: | 2010-10-04 | Release date: | 2011-04-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1 Angew.Chem.Int.Ed.Engl., 50, 2011
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7LTJ
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![BU of 7ltj by Molmil](/molmil-images/mine/7ltj) | Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-02-19 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J.Chem.Inf.Model., 62, 2022
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3P2W
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![BU of 3p2w by Molmil](/molmil-images/mine/3p2w) | Unliganded form of Polo-like kinase I Polo-box domain | Descriptor: | GLYCEROL, SULFATE ION, Serine/threonine-protein kinase PLK1 | Authors: | Sledz, P, Hyvonen, M, Abell, C. | Deposit date: | 2010-10-04 | Release date: | 2011-04-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1 Angew.Chem.Int.Ed.Engl., 50, 2011
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3P34
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![BU of 3p34 by Molmil](/molmil-images/mine/3p34) | Polo-like kinase I Polo-box domain in complex with MQSpTPL phosphopeptide | Descriptor: | GLYCEROL, SULFATE ION, Serine/threonine-protein kinase PLK1, ... | Authors: | Sledz, P, Hyvonen, M, Abell, C. | Deposit date: | 2010-10-04 | Release date: | 2011-04-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | From crystal packing to molecular recognition: prediction and discovery of a binding site on the surface of polo-like kinase 1 Angew.Chem.Int.Ed.Engl., 50, 2011
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3PUP
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![BU of 3pup by Molmil](/molmil-images/mine/3pup) | Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1) | Descriptor: | Glycogen synthase kinase-3 beta, Ruthenium octasporine | Authors: | Filippakopoulos, P, Kraling, K, Essen, L.O, Meggers, E, Knapp, S. | Deposit date: | 2010-12-06 | Release date: | 2010-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Structurally sophisticated octahedral metal complexes as highly selective protein kinase inhibitors. J.Am.Chem.Soc., 133, 2011
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1YA5
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![BU of 1ya5 by Molmil](/molmil-images/mine/1ya5) | Crystal structure of the titin domains z1z2 in complex with telethonin | Descriptor: | N2B-TITIN ISOFORM, SULFATE ION, TELETHONIN | Authors: | Pinotsis, N, Popov, A, Zou, P, Wilmanns, M. | Deposit date: | 2004-12-17 | Release date: | 2005-12-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.445 Å) | Cite: | Palindromic assembly of the giant muscle protein titin in the sarcomeric Z-disk Nature, 439, 2006
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3P35
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3P37
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3GPR
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![BU of 3gpr by Molmil](/molmil-images/mine/3gpr) | Crystal structure of rhodocetin | Descriptor: | Rhodocetin subunit alpha, Rhodocetin subunit beta, Rhodocetin subunit delta, ... | Authors: | Stetefeld, J. | Deposit date: | 2009-03-23 | Release date: | 2009-12-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The alpha2beta1 integrin-specific antagonist rhodocetin is a cruciform, heterotetrameric molecule Faseb J., 23, 2009
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3LE9
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![BU of 3le9 by Molmil](/molmil-images/mine/3le9) | |
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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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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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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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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4JI3
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![BU of 4ji3 by Molmil](/molmil-images/mine/4ji3) | Crystal Structure of 30S ribosomal subunit from Thermus thermophilus | Descriptor: | 16S rRNA, MAGNESIUM ION, RIBOSOMAL PROTEIN S10, ... | Authors: | Demirci, H, Wang, L, Murphy, F.V, Murphy, E.L, Carr, J, Blanchard, S, Jogl, G, Dahlberg, A.E, Gregory, S.T. | Deposit date: | 2013-03-05 | Release date: | 2013-11-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | The central role of protein S12 in organizing the structure of the decoding site of the ribosome. Rna, 19, 2013
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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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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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4EVZ
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![BU of 4evz by Molmil](/molmil-images/mine/4evz) | Structure of HisF-LUCA | Descriptor: | HYDROGENPHOSPHATE ION, HisF-LUCA | Authors: | Reisinger, B, Sperl, J, Rajendran, C, Merkl, R, Sterner, R. | Deposit date: | 2012-04-26 | Release date: | 2013-11-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.462 Å) | Cite: | Evidence for the existence of elaborate enzyme complexes in the Paleoarchean era. J.Am.Chem.Soc., 136, 2014
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4OB2
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![BU of 4ob2 by Molmil](/molmil-images/mine/4ob2) | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking | 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 (1.52 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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4JU4
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![BU of 4ju4 by Molmil](/molmil-images/mine/4ju4) | Crystal structure of hcv ns5b polymerase in complex with compound 22 | Descriptor: | 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid, Genome polyprotein, MAGNESIUM ION | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Anthranilic acid-based Thumb Pocket 2 HCV NS5B polymerase inhibitors with sub-micromolar potency in the cell-based replicon assay. Bioorg.Med.Chem.Lett., 23, 2013
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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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