3ZSO
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![BU of 3zso by Molmil](/molmil-images/mine/3zso) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design | Descriptor: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Deadman, J.J, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L. | Deposit date: | 2011-06-30 | Release date: | 2012-07-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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1DSA
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![BU of 1dsa by Molmil](/molmil-images/mine/1dsa) | (+)-DUOCARMYCIN SA COVALENTLY LINKED TO DUPLEX DNA, NMR, 20 STRUCTURES | Descriptor: | 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER, DNA (5'-D(*GP*AP*CP*TP*AP*AP*TP*TP*GP*AP*C)-3', 5'-D(*GP*TP*CP*AP*AP*TP*TP*AP*GP*TP*C)-3') | Authors: | Eis, P.S, Smith, J.A, Case, D.A, Chazin, W.J. | Deposit date: | 1997-05-08 | Release date: | 1997-08-20 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | High resolution solution structure of a DNA duplex alkylated by the antitumor agent duocarmycin SA. J.Mol.Biol., 272, 1997
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2C6H
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![BU of 2c6h by Molmil](/molmil-images/mine/2c6h) | Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1) | Descriptor: | 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | Deposit date: | 2005-11-09 | Release date: | 2006-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae. J.Biol.Chem., 281, 2006
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2BVJ
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![BU of 2bvj by Molmil](/molmil-images/mine/2bvj) | Ligand-free structure of cytochrome P450 PikC (CYP107L1) | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BETA-MERCAPTOETHANOL, CYTOCHROME P450 MONOOXYGENASE, ... | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | Deposit date: | 2005-06-28 | Release date: | 2006-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae. J.Biol.Chem., 281, 2006
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2C7X
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![BU of 2c7x by Molmil](/molmil-images/mine/2c7x) | Crystal structure of narbomycin-bound cytochrome P450 PikC (CYP107L1) | Descriptor: | CYTOCHROME P450 MONOOXYGENASE, NARBOMYCIN, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sherman, D.H, Li, S, Yermalitskaya, L.V, Kim, Y, Smith, J.A, Waterman, M.R, Podust, L.M. | Deposit date: | 2005-11-29 | Release date: | 2006-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae. J.Biol.Chem., 281, 2006
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2K21
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![BU of 2k21 by Molmil](/molmil-images/mine/2k21) | NMR structure of human KCNE1 in LMPG micelles at pH 6.0 and 40 degree C | Descriptor: | Potassium voltage-gated channel subfamily E member | Authors: | Kang, C, Tian, C, Sonnichsen, F.D, Smith, J.A, Meiler, J, George, A.L, Vanoye, C.G, Sanders, C.R, Kim, H. | Deposit date: | 2008-03-19 | Release date: | 2008-12-09 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Structure of KCNE1 and implications for how it modulates the KCNQ1 potassium channel. Biochemistry, 47, 2008
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6XKL
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![BU of 6xkl by Molmil](/molmil-images/mine/6xkl) | SARS-CoV-2 HexaPro S One RBD up | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Wrapp, D, Hsieh, C.-L, Goldsmith, J.A, McLellan, J.S. | Deposit date: | 2020-06-26 | Release date: | 2020-07-15 | Last modified: | 2020-09-30 | Method: | ELECTRON MICROSCOPY (3.21 Å) | Cite: | Structure-based design of prefusion-stabilized SARS-CoV-2 spikes. Science, 369, 2020
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6VSB
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![BU of 6vsb by Molmil](/molmil-images/mine/6vsb) | Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Wrapp, D, Wang, N, Corbett, K.S, Goldsmith, J.A, Hsieh, C, Abiona, O, Graham, B.S, McLellan, J.S. | Deposit date: | 2020-02-10 | Release date: | 2020-02-26 | Last modified: | 2021-01-27 | Method: | ELECTRON MICROSCOPY (3.46 Å) | Cite: | Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation. Science, 367, 2020
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3ZCM
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![BU of 3zcm by Molmil](/molmil-images/mine/3zcm) | |
7NS6
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![BU of 7ns6 by Molmil](/molmil-images/mine/7ns6) | |
5KZO
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![BU of 5kzo by Molmil](/molmil-images/mine/5kzo) | |
7KMG
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![BU of 7kmg by Molmil](/molmil-images/mine/7kmg) | LY-CoV555 neutralizing antibody against SARS-CoV-2 | Descriptor: | GLYCEROL, LY-CoV555 Fab heavy chain, LY-CoV555 Fab light chain, ... | Authors: | Hendle, J, Pustilnik, A, Sauder, J.M, Coleman, K.A, Boyles, J.S, Dickinson, C.D. | Deposit date: | 2020-11-02 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | The neutralizing antibody, LY-CoV555, protects against SARS-CoV-2 infection in nonhuman primates. Sci Transl Med, 13, 2021
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7KMH
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![BU of 7kmh by Molmil](/molmil-images/mine/7kmh) | LY-CoV488 neutralizing antibody against SARS-CoV-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, LY-CoV488 Fab heavy chain, ... | Authors: | Hendle, J, Pustilnik, A, Sauder, J.M, Boyles, J.S, Dickinson, C.D, Coleman, K.A. | Deposit date: | 2020-11-02 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | The neutralizing antibody, LY-CoV555, protects against SARS-CoV-2 infection in nonhuman primates. Sci Transl Med, 13, 2021
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7KMI
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![BU of 7kmi by Molmil](/molmil-images/mine/7kmi) | LY-CoV481 neutralizing antibody against SARS-CoV-2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, LY-CoV481 Fab heavy chain, ... | Authors: | Hendle, J, Pustilnik, A, Sauder, J.M, Coleman, K.A, Boyles, J.S, Dickinson, C.D. | Deposit date: | 2020-11-02 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | The neutralizing antibody, LY-CoV555, protects against SARS-CoV-2 infection in nonhuman primates. Sci Transl Med, 13, 2021
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7SNM
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![BU of 7snm by Molmil](/molmil-images/mine/7snm) | |
4XAC
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![BU of 4xac by Molmil](/molmil-images/mine/4xac) | Crystal Structure of EvdO2 from Micromonospora carbonacea var. aurantiaca complexed with 2-oxoglutarate | Descriptor: | 2-OXOGLUTARIC ACID, EvdO2, IMIDAZOLE, ... | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2014-12-13 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XCA
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![BU of 4xca by Molmil](/molmil-images/mine/4xca) | Crystal Structure of HygX from Streptomyces hygroscopicus with nickel and 2-oxoglutarate bound | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-OXOGLUTARIC ACID, CESIUM ION, ... | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2014-12-17 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.295 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XBZ
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![BU of 4xbz by Molmil](/molmil-images/mine/4xbz) | Crystal Structure of EvdO1 from Micromonospora carbonacea var. aurantiaca | Descriptor: | EvdO1, GLYCEROL, NICKEL (II) ION | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2014-12-17 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XC9
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![BU of 4xc9 by Molmil](/molmil-images/mine/4xc9) | Crystal Structure of apo HygX from Streptomyces hygroscopicus | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, oxidase/hydroxylase | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2014-12-17 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XAB
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![BU of 4xab by Molmil](/molmil-images/mine/4xab) | Crystal Structure of EvdO2 from Micromonospora carbonacea var. aurantiaca | Descriptor: | EvdO2, IMIDAZOLE, NICKEL (II) ION | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2014-12-13 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XAA
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![BU of 4xaa by Molmil](/molmil-images/mine/4xaa) | Crystal Structure of AviO1 from Streptomyces viridochromogenes Tue57 | Descriptor: | NICKEL (II) ION, Putative oxygenase | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2014-12-13 | Release date: | 2015-08-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XCB
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![BU of 4xcb by Molmil](/molmil-images/mine/4xcb) | Crystal Structure of HygX from Streptomyces hygroscopicus with nickel, 2-oxoglutarate, and hygromycin B bound | Descriptor: | 2-OXOGLUTARIC ACID, HYGROMYCIN B VARIANT, NICKEL (II) ION, ... | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2014-12-17 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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4ZPI
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![BU of 4zpi by Molmil](/molmil-images/mine/4zpi) | Crystal Structure of HygX from Streptomyces hygroscopicus with iron bound | Descriptor: | FE (II) ION, Putative oxidase/hydroxylase, SUCCINIC ACID | Authors: | McCulloch, K.M, McCranie, E.K, Sarwar, M, Mathieu, J.L, Gitschlag, B.L, Du, Y, Bachmann, B.O, Iverson, T.M. | Deposit date: | 2015-05-07 | Release date: | 2015-08-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.504 Å) | Cite: | Oxidative cyclizations in orthosomycin biosynthesis expand the known chemistry of an oxygenase superfamily. Proc.Natl.Acad.Sci.USA, 112, 2015
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9BFY
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![BU of 9bfy by Molmil](/molmil-images/mine/9bfy) | Tri-complex of Compound-12, KRAS G12C, and CypA | Descriptor: | (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), CHLORIDE ION, GTPase KRas, ... | Authors: | Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K. | Deposit date: | 2024-04-18 | Release date: | 2024-06-12 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Tri-complex of Compound-12, KRAS G12C, and CypA To be published
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4IJM
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![BU of 4ijm by Molmil](/molmil-images/mine/4ijm) | Crystal structure of circadian clock protein KaiC A422V mutant | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, MAGNESIUM ION, ... | Authors: | Egli, M, Pattanayek, R. | Deposit date: | 2012-12-21 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.352 Å) | Cite: | Loop-Loop Interactions Regulate KaiA-Stimulated KaiC Phosphorylation in the Cyanobacterial KaiABC Circadian Clock. Biochemistry, 52, 2013
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