5LIA
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![BU of 5lia by Molmil](/molmil-images/mine/5lia) | Crystal structure of murine autotaxin in complex with a small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Turnbull, A.P, Shah, P, Cheasty, A, Raynham, T, Pang, L, Owen, P. | Deposit date: | 2016-07-14 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Discovery of potent inhibitors of the lysophospholipase autotaxin. Bioorg. Med. Chem. Lett., 26, 2016
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4GRV
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![BU of 4grv by Molmil](/molmil-images/mine/4grv) | The crystal structure of the neurotensin receptor NTS1 in complex with neurotensin (8-13) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Neurotensin 8-13, Neurotensin receptor type 1, ... | Authors: | Noinaj, N, White, J.F, Shibata, Y, Love, J, Kloss, B, Xu, F, Gvozdenovic-Jeremic, J, Shah, P, Shiloach, J, Tate, C.G, Grisshammer, R. | Deposit date: | 2012-08-27 | Release date: | 2012-10-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.802 Å) | Cite: | Structure of the agonist-bound neurotensin receptor. Nature, 490, 2012
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6Z43
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![BU of 6z43 by Molmil](/molmil-images/mine/6z43) | Cryo-EM Structure of SARS-CoV-2 Spike : H11-D4 Nanobody Complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody, ... | Authors: | Ruza, R.R, Duyvesteyn, H.M.E, Shah, P, Carrique, L, Ren, J, Malinauskas, T, Zhou, D, Stuart, D.I, Naismith, J.H. | Deposit date: | 2020-05-22 | Release date: | 2020-06-03 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis for a potent neutralising single-domain antibody that blocks SARS-CoV-2 binding to its receptor ACE2 To Be Published
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4XES
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![BU of 4xes by Molmil](/molmil-images/mine/4xes) | Structure of active-like neurotensin receptor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Krumm, B.E, White, J.F, Shah, P, Grisshammer, R. | Deposit date: | 2014-12-24 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural prerequisites for G-protein activation by the neurotensin receptor. Nat Commun, 6, 2015
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4XEE
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![BU of 4xee by Molmil](/molmil-images/mine/4xee) | Structure of active-like neurotensin receptor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Krumm, B.E, White, J.F, Shah, P, Grisshammer, R. | Deposit date: | 2014-12-23 | Release date: | 2015-07-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural prerequisites for G-protein activation by the neurotensin receptor. Nat Commun, 6, 2015
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1ROV
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![BU of 1rov by Molmil](/molmil-images/mine/1rov) | Lipoxygenase-3 Treated with Cumene Hydroperoxide | Descriptor: | FE (III) ION, Seed lipoxygenase-3 | Authors: | Vahedi-Faridi, A, Brault, P.A, Shah, P, Kim, Y.W, Dunham, W.R, Funk, M.O. | Deposit date: | 2003-12-02 | Release date: | 2004-03-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Interaction between non-heme iron of lipoxygenases and cumene hydroperoxide: basis for enzyme activation, inactivation, and inhibition J.Am.Chem.Soc., 126, 2004
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6DQB
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![BU of 6dqb by Molmil](/molmil-images/mine/6dqb) | LINKED KDM5A JMJ DOMAIN FORMING COVALENT BOND TO INHIBITOR N71 i.e. 2-((3-(4-(dimethylamino)but-2-enamido)phenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | Descriptor: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(R)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.791 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ8
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![BU of 6dq8 by Molmil](/molmil-images/mine/6dq8) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQA
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![BU of 6dqa by Molmil](/molmil-images/mine/6dqa) | Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ6
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![BU of 6dq6 by Molmil](/molmil-images/mine/6dq6) | |
6Q0D
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![BU of 6q0d by Molmil](/molmil-images/mine/6q0d) | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | Authors: | Dranow, D.M, Davies, D.R. | Deposit date: | 2019-08-01 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties. J.Med.Chem., 63, 2020
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6Q13
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![BU of 6q13 by Molmil](/molmil-images/mine/6q13) | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | Authors: | Davies, D.R, Dranow, D.M. | Deposit date: | 2019-08-02 | Release date: | 2020-09-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties. J.Med.Chem., 63, 2020
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1H1B
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![BU of 1h1b by Molmil](/molmil-images/mine/1h1b) | Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151) | Descriptor: | (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID, LEUKOCYTE ELASTASE, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Macdonald, S.J.F, Dowle, M.D, Harrison, L.A, Clarke, G.D.E, Inglis, G.G.A, Johnson, M.R, Smith, R.A, Amour, A, Fleetwood, G, Humphreys, D.C, Molloy, C.R, Dixon, M, Godward, R.E, Wonacott, A.J, Singh, O.M.P, Hodgson, S.T, Hardy, G.W. | Deposit date: | 2002-07-05 | Release date: | 2002-08-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Further Pyrrolidine Trans-Lactams as Inhibitors of Human Neutrophil Elastase (Hne) with Potential as Development Candidates and the Crystal Structure of Hne Complexed with an Inhibitor (Gw475151) J.Med.Chem., 45, 2002
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7EH0
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![BU of 7eh0 by Molmil](/molmil-images/mine/7eh0) | |
7EH2
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![BU of 7eh2 by Molmil](/molmil-images/mine/7eh2) | |
7EH1
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![BU of 7eh1 by Molmil](/molmil-images/mine/7eh1) | Thermus thermophilus transcription initiation complex containing a template-strand purine at position TSS-2, GpG RNA primer, and CMPcPP | Descriptor: | 1,4-BUTANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine, DNA (27-MER), ... | Authors: | Li, L, Zhang, Y. | Deposit date: | 2021-03-27 | Release date: | 2021-07-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Promoter-sequence determinants and structural basis of primer-dependent transcription initiation in Escherichia coli . Proc.Natl.Acad.Sci.USA, 118, 2021
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1HV7
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![BU of 1hv7 by Molmil](/molmil-images/mine/1hv7) | PORCINE PANCREATIC ELASTASE COMPLEXED WITH GW311616A | Descriptor: | ELASTASE 1, N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE, SULFATE ION | Authors: | Skarzynski, T, Singh, O.M. | Deposit date: | 2001-01-08 | Release date: | 2001-01-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The discovery of a potent, intracellular, orally bioavailable, long duration inhibitor of human neutrophil elastase--GW311616A a development candidate Bioorg.Med.Chem.Lett., 11, 2001
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2JC0
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![BU of 2jc0 by Molmil](/molmil-images/mine/2jc0) | CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB655264 | Descriptor: | (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID, RNA-DEPENDENT RNA-POLYMERASE | Authors: | Wonacott, A, Skarzynski, T, Singh, O.M. | Deposit date: | 2006-12-18 | Release date: | 2007-02-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate. J.Med.Chem., 50, 2007
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2JC1
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![BU of 2jc1 by Molmil](/molmil-images/mine/2jc1) | CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB698223 | Descriptor: | (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID, RNA-DEPENDENT RNA-POLYMERASE | Authors: | Wonacott, A, Skarzynski, T, Singh, O.M. | Deposit date: | 2006-12-18 | Release date: | 2007-02-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate. J.Med.Chem., 50, 2007
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6DQ9
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![BU of 6dq9 by Molmil](/molmil-images/mine/6dq9) | Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] | Descriptor: | 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.748 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6DQ5
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![BU of 6dq5 by Molmil](/molmil-images/mine/6dq5) | |
6DQ4
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![BU of 6dq4 by Molmil](/molmil-images/mine/6dq4) | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2018-06-10 | Release date: | 2018-11-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.392 Å) | Cite: | Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
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6E4A
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![BU of 6e4a by Molmil](/molmil-images/mine/6e4a) | Crystal structure of human BRD4(1) in complex with CN750 | Descriptor: | 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL | Authors: | Fontano, E, White, A, Lakshminarasimhan, D, Suto, R.K. | Deposit date: | 2018-07-17 | Release date: | 2018-09-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery and lead identification of quinazoline-based BRD4 inhibitors. Bioorg. Med. Chem. Lett., 28, 2018
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7R7Z
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![BU of 7r7z by Molmil](/molmil-images/mine/7r7z) | Crystal structure of QW9-HLA-B*5301 specific T Cell Receptor, C3 | Descriptor: | Alpha chain of C3 TCR, Beta chain of C3 TCR, HEXAETHYLENE GLYCOL, ... | Authors: | Li, X.L, Tan, K.M, Xu, S.T, Ng, R, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.286 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
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7R7V
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![BU of 7r7v by Molmil](/molmil-images/mine/7r7v) | Crystal structure of HLA-B*5301 complex with an HIV-1 Gag-derived epitope QW9 | Descriptor: | Beta-2-microglobulin, GLN-ALA-SER-GLN-GLU-VAL-LYS-ASN-TRP, GLYCEROL, ... | Authors: | Li, X.L, Tan, K.M, Walker, B.D, Wang, J.H. | Deposit date: | 2021-06-25 | Release date: | 2022-06-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Molecular basis of differential HLA class I-restricted T cell recognition of a highly networked HIV peptide. Nat Commun, 14, 2023
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