8T3P
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8SX2
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![BU of 8sx2 by Molmil](/molmil-images/mine/8sx2) | PARP4 catalytic domain bound to EB47 | Descriptor: | 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, Protein mono-ADP-ribosyltransferase PARP4 | Authors: | Frigon, L, Pascal, J.M. | Deposit date: | 2023-05-19 | Release date: | 2023-11-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structural and biochemical analysis of the PARP1-homology region of PARP4/vault PARP. Nucleic Acids Res., 51, 2023
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6IVM
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![BU of 6ivm by Molmil](/molmil-images/mine/6ivm) | Crystal structure of a membrane protein P143A | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | Authors: | Kittredge, A, Fukuda, F, Zhang, Y, Yang, T. | Deposit date: | 2018-12-04 | Release date: | 2019-11-06 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Dual Ca2+-dependent gates in human Bestrophin1 underlie disease-causing mechanisms of gain-of-function mutations. Commun Biol, 2, 2019
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6DP1
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5VUQ
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![BU of 5vuq by Molmil](/molmil-images/mine/5vuq) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)benzonitrile | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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8SX1
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![BU of 8sx1 by Molmil](/molmil-images/mine/8sx1) | PARP4 catalytic domain | Descriptor: | Protein mono-ADP-ribosyltransferase PARP4 | Authors: | Frigon, L, Pascal, J.M. | Deposit date: | 2023-05-19 | Release date: | 2023-11-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (4.2 Å) | Cite: | Structural and biochemical analysis of the PARP1-homology region of PARP4/vault PARP. Nucleic Acids Res., 51, 2023
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6IVX
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![BU of 6ivx by Molmil](/molmil-images/mine/6ivx) | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | Descriptor: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | Authors: | Noguchi, M, Nomura, A, Doi, S, Adachi, T. | Deposit date: | 2018-12-04 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. J. Med. Chem., 62, 2019
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6DPF
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6QT5
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![BU of 6qt5 by Molmil](/molmil-images/mine/6qt5) | Radiation damage study on a 16mer DNA segment, structure at 63.7 MGy dose | Descriptor: | CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*GP*AP*AP*AP*TP*TP*TP*CP*CP*AP*GP*C)-3') | Authors: | Bugris, V, Harmat, V, Ferenc, G, Brockhauser, S, Carmichael, I, Garman, E.F. | Deposit date: | 2019-02-22 | Release date: | 2019-07-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Radiation-damage investigation of a DNA 16-mer. J.Synchrotron Radiat., 26, 2019
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6H2C
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![BU of 6h2c by Molmil](/molmil-images/mine/6h2c) | Structure of BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct derived from clavulanic acid. | Descriptor: | (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal, ACETATE ION, Beta-lactamase, ... | Authors: | Tassoni, R, Pannu, N.S, Ubbink, M. | Deposit date: | 2018-07-13 | Release date: | 2019-01-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | New Conformations of Acylation Adducts of Inhibitors of beta-Lactamase from Mycobacterium tuberculosis. Biochemistry, 58, 2019
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5VV1
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![BU of 5vv1 by Molmil](/molmil-images/mine/5vv1) | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methoxypyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine, Nitric oxide synthase, ... | Authors: | Huiying, L, Thomas, L.P. | Deposit date: | 2017-05-19 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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6ZJ6
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![BU of 6zj6 by Molmil](/molmil-images/mine/6zj6) | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with cyclohexylmethyl-Glc-1,3-isofagomine | Descriptor: | 1,2-ETHANEDIOL, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, ACETATE ION, ... | Authors: | Thompson, A.J, Sobala, L.F, Fernandes, P.Z, Hakki, Z, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | Deposit date: | 2020-06-27 | Release date: | 2020-11-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target. Proc.Natl.Acad.Sci.USA, 117, 2020
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6H2I
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6D9I
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8SWY
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![BU of 8swy by Molmil](/molmil-images/mine/8swy) | PARP4 ART domain bound to NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GLYCEROL, Protein mono-ADP-ribosyltransferase PARP4 | Authors: | Frigon, L, Pascal, J.M. | Deposit date: | 2023-05-19 | Release date: | 2023-11-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural and biochemical analysis of the PARP1-homology region of PARP4/vault PARP. Nucleic Acids Res., 51, 2023
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5HVF
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![BU of 5hvf by Molmil](/molmil-images/mine/5hvf) | Crystal Structure of Thrombin-activatable Fibrinolysis Inhibitor in Complex with an Inhibitory Nanobody (VHH-i83) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, Carboxypeptidase B2, ... | Authors: | Zhou, X, Weeks, S.D, Strelkov, S.V, Declerck, P.J. | Deposit date: | 2016-01-28 | Release date: | 2016-06-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Elucidation of the molecular mechanisms of two nanobodies that inhibit thrombin-activatable fibrinolysis inhibitor activation and activated thrombin-activatable fibrinolysis inhibitor activity. J.Thromb.Haemost., 14, 2016
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6H2M
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![BU of 6h2m by Molmil](/molmil-images/mine/6h2m) | Long wavelength Mesh&Collect native SAD phasing on microcrystals | Descriptor: | CALCIUM ION, Concanavalin-A,Concanavalin-A, MANGANESE (II) ION | Authors: | Cianci, M, Nanao, M, Schneider, T.R. | Deposit date: | 2018-07-13 | Release date: | 2019-03-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.929 Å) | Cite: | Long-wavelength Mesh&Collect native SAD phasing from microcrystals. Acta Crystallogr D Struct Biol, 75, 2019
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5VVC
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![BU of 5vvc by Molmil](/molmil-images/mine/5vvc) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Chreifi, G, Li, H, Poulos, T.L. | Deposit date: | 2017-05-19 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem., 60, 2017
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6ZL5
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![BU of 6zl5 by Molmil](/molmil-images/mine/6zl5) | CRYSTAL STRUCTURE OF KRAS-G12D(C118S) IN COMPLEX WITH BI-2852 AND GDP | Descriptor: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Kessler, D, Fischer, G, Boettcher, J. | Deposit date: | 2020-06-30 | Release date: | 2020-08-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.645 Å) | Cite: | Drugging all RAS isoforms with one pocket. Future Med Chem, 12, 2020
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6QTT
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6QZA
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![BU of 6qza by Molmil](/molmil-images/mine/6qza) | HLA-DR1 with GMF Influenza PB1 Peptide | Descriptor: | HLA class II histocompatibility antigen, DR alpha chain, DRB1-1 beta chain, ... | Authors: | Greenshields-Watson, A, Rizkallah, P.J. | Deposit date: | 2019-03-11 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | CD4+T Cells Recognize Conserved Influenza A Epitopes through Shared Patterns of V-Gene Usage and Complementary Biochemical Features. Cell Rep, 32, 2020
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7RMB
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![BU of 7rmb by Molmil](/molmil-images/mine/7rmb) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78 | Descriptor: | 3C-like proteinase, 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-07-27 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. J.Med.Chem., 64, 2021
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6ZLA
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6GUC
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![BU of 6guc by Molmil](/molmil-images/mine/6guc) | CDK2/CyclinA in complex with SU9516 | Descriptor: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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7LL0
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