6BKH
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![BU of 6bkh by Molmil](/molmil-images/mine/6bkh) | BTK complex with compound 11 | Descriptor: | N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | Deposit date: | 2017-11-08 | Release date: | 2018-11-07 | Last modified: | 2019-03-27 | Method: | X-RAY DIFFRACTION (1.792 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
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5Z7J
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![BU of 5z7j by Molmil](/molmil-images/mine/5z7j) | Crystal structure of a lactonase double mutant in complex with ligand l | Descriptor: | (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one, DI(HYDROXYETHYL)ETHER, Lactonase for protein | Authors: | Zheng, Y.Y, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2018-01-29 | Release date: | 2018-05-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Crystal Structure of a Mycoestrogen-Detoxifying Lactonase from Rhinocladiella mackenziei: Molecular Insight into ZHD Substrate Selectivity Acs Catalysis, 8, 2018
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5Z95
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![BU of 5z95 by Molmil](/molmil-images/mine/5z95) | Structural basis for specific inhibition of highly sensitive ShHTL7 receptor | Descriptor: | 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL, GLYCEROL, Hyposensitive to light 7, ... | Authors: | Hameed, U.S, Arold, S.T. | Deposit date: | 2018-02-02 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural basis for specific inhibition of the highly sensitive ShHTL7 receptor. EMBO Rep., 19, 2018
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5E68
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![BU of 5e68 by Molmil](/molmil-images/mine/5e68) | High resolution crystal structure of LuxS - Quorum sensor molecular complex from Salmonella typhi at 1.58 Angstroms | Descriptor: | (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran, METHIONINE, S-ribosylhomocysteine lyase, ... | Authors: | Perumal, P, Raina, R, Arockiasamy, A, SundaraBaalaji, N. | Deposit date: | 2015-10-09 | Release date: | 2016-10-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | High resolution crystal structure of LuxS - Quorum sensor molecular complex from Salmonella typhi at 1.58 Angstroms To Be Published
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5XDQ
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![BU of 5xdq by Molmil](/molmil-images/mine/5xdq) | Bovine heart cytochrome c oxidase in the fully oxidized state with pH 7.3 at 1.77 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Luo, F.J, Shimada, A, Hagimoto, N, Shimada, S, Shinzawa-Itoh, K, Yamashita, E, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2017-03-29 | Release date: | 2017-07-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structure of bovine cytochrome c oxidase crystallized at a neutral pH using a fluorinated detergent. Acta Crystallogr F Struct Biol Commun, 73, 2017
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6C2M
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![BU of 6c2m by Molmil](/molmil-images/mine/6c2m) | Crystal structure of HCV NS3/4A protease variant Y56H in complex with MK-5172 | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, SULFATE ION, ... | Authors: | Matthew, A.N, Schiffer, C.A. | Deposit date: | 2018-01-08 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance To Be Published
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6QC2
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![BU of 6qc2 by Molmil](/molmil-images/mine/6qc2) | Ovine respiratory supercomplex I+III2 open class 2 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-26 | Release date: | 2019-08-21 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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5EIK
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![BU of 5eik by Molmil](/molmil-images/mine/5eik) | Structure of a Trimeric Intracellular Cation channel from C. elegans in the absence of Ca2+ | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ACETATE ION, DECYL-BETA-D-MALTOPYRANOSIDE, ... | Authors: | Hu, M.H, Yang, H.T, Liu, Z.F. | Deposit date: | 2015-10-30 | Release date: | 2016-10-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Pore architecture of TRIC channels and insights into their gating mechanism. Nature, 538, 2016
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6DS0
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![BU of 6ds0 by Molmil](/molmil-images/mine/6ds0) | Structural Determinants of Activation and Biased Agonism at the 5-HT2B Receptor | Descriptor: | (1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 5HT2B receptor, ... | Authors: | McCorvy, J.D, Wacker, D, Wang, S, Agegnehu, B, Liu, J, Lansu, K, Tribo, A.R, Olsen, R.H.J, Che, T, Jin, J, Roth, B.L. | Deposit date: | 2018-06-13 | Release date: | 2018-08-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.188 Å) | Cite: | Structural determinants of 5-HT2Breceptor activation and biased agonism. Nat. Struct. Mol. Biol., 25, 2018
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6YVF
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![BU of 6yvf by Molmil](/molmil-images/mine/6yvf) | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | Deposit date: | 2020-04-28 | Release date: | 2020-05-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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5XDX
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![BU of 5xdx by Molmil](/molmil-images/mine/5xdx) | Bovine heart cytochrome c oxidase in the reduced state with pH 7.3 at 1.99 angstrom resolution | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Luo, F.J, Shimada, A, Hagimoto, N, Shimada, S, Shinzawa-Itoh, K, Yamashita, E, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2017-03-30 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure of bovine cytochrome c oxidase in the ligand-free reduced state at neutral pH. Acta Crystallogr F Struct Biol Commun, 74, 2018
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5XM2
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![BU of 5xm2 by Molmil](/molmil-images/mine/5xm2) | Human N-terminal domain of FACT complex subunit SPT16 | Descriptor: | DI(HYDROXYETHYL)ETHER, FACT complex subunit SPT16, GLYCEROL | Authors: | Xu, S, Li, H, Dou, Y, Chen, Y, Jiang, H, Lu, D, Wang, M, Su, D. | Deposit date: | 2017-05-12 | Release date: | 2018-05-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.187 Å) | Cite: | The structural basis of human Spt16 N-terminal domain interaction with histone (H3-H4)2tetramer. Biochem.Biophys.Res.Commun., 508, 2019
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5UNR
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![BU of 5unr by Molmil](/molmil-images/mine/5unr) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | Descriptor: | 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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5UO5
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![BU of 5uo5 by Molmil](/molmil-images/mine/5uo5) | Structure of human neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-01-31 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem., 60, 2017
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6D2L
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![BU of 6d2l by Molmil](/molmil-images/mine/6d2l) | Crystal structure of human CARM1 with (S)-SKI-72 | Descriptor: | (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | Authors: | DONG, A, ZENG, H, WALKER, J.R, Hutchinson, A, Seitova, A, LUO, M, CAI, X.C, KE, W, WANG, J, SHI, C, ZHENG, W, LEE, J.P, IBANEZ, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | Deposit date: | 2018-04-13 | Release date: | 2018-05-23 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion. Elife, 8, 2019
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8AIG
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![BU of 8aig by Molmil](/molmil-images/mine/8aig) | NMR structure of holo-acp | Descriptor: | 4'-PHOSPHOPANTETHEINE, Hybrid non ribosomal peptide synthetase-polyketide synthase | Authors: | Collin, S, Weissman, K.J, Chagot, B, Gruez, A. | Deposit date: | 2022-07-26 | Release date: | 2023-03-22 | Last modified: | 2023-03-29 | Method: | SOLUTION NMR | Cite: | Decrypting the programming of beta-methylation in virginiamycin M biosynthesis. Nat Commun, 14, 2023
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6G7J
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![BU of 6g7j by Molmil](/molmil-images/mine/6g7j) | Retinal isomerization in bacteriorhodopsin revealed by a femtosecond X-ray laser: 457-646 fs state structure | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, ... | Authors: | Nogly, P, Weinert, T, James, D, Cabajo, S, Ozerov, D, Furrer, A, Gashi, D, Borin, V, Skopintsev, P, Jaeger, K, Nass, K, Bath, P, Bosman, R, Koglin, J, Seaberg, M, Lane, T, Kekilli, D, Bruenle, S, Tanaka, T, Wu, W, Milne, C, White, T, Barty, A, Weierstall, U, Panneels, V, Nango, E, Iwata, S, Hunter, M, Schapiro, I, Schertler, G, Neutze, R, Standfuss, J. | Deposit date: | 2018-04-06 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Retinal isomerization in bacteriorhodopsin captured by a femtosecond x-ray laser. Science, 361, 2018
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5EGI
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![BU of 5egi by Molmil](/molmil-images/mine/5egi) | Structure of a Trimeric Intracellular Cation channel from C. elegans with bound Ca2+ | Descriptor: | CALCIUM ION, DECYL-BETA-D-MALTOPYRANOSIDE, Uncharacterized protein Y57A10A.10, ... | Authors: | Yang, H.T, Hu, M.H, Liu, Z.F. | Deposit date: | 2015-10-27 | Release date: | 2016-10-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Pore architecture of TRIC channels and insights into their gating mechanism. Nature, 538, 2016
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5XXD
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![BU of 5xxd by Molmil](/molmil-images/mine/5xxd) | |
5UUI
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![BU of 5uui by Molmil](/molmil-images/mine/5uui) | Crystal Structure of Spin-Labeled T77C TNFa | Descriptor: | S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, Tumor necrosis factor | Authors: | Horanyi, P.S, Dranow, D.M, Ceska, T. | Deposit date: | 2017-02-16 | Release date: | 2017-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Natural Conformational Sampling of Human TNF alpha Visualized by Double Electron-Electron Resonance. Biophys. J., 113, 2017
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6C9X
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![BU of 6c9x by Molmil](/molmil-images/mine/6c9x) | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose | Descriptor: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, CHLORIDE ION, FORMIC ACID, ... | Authors: | Tan, K, Tesar, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2018-01-29 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.457 Å) | Cite: | THE CRYSTAL STRUCTURE OF THE alpha-Glucosidase (GH 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 in complex with voglibose To Be Published
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1BJ9
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![BU of 1bj9 by Molmil](/molmil-images/mine/1bj9) | EFFECT OF UNNATURAL HEME SUBSTITUTION ON KINETICS OF ELECTRON TRANSFER IN CYTOCHROME C PEROXIDASE | Descriptor: | CYTOCHROME C PEROXIDASE, [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON | Authors: | Miller, M.A, Kraut, J. | Deposit date: | 1998-07-03 | Release date: | 1999-01-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Effect of Unnatural Heme Substitution on Kinetics of Electron Transfer in Cytochrome C Peroxidase To be Published
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6BTH
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![BU of 6bth by Molmil](/molmil-images/mine/6bth) | Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with 2-arachidonoylglycerol (2-AG) | Descriptor: | 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | Authors: | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | Deposit date: | 2017-12-06 | Release date: | 2018-12-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight. Sci Adv, 6, 2020
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6QC6
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![BU of 6qc6 by Molmil](/molmil-images/mine/6qc6) | Ovine respiratory complex I FRC open class 1 | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, Acyl carrier protein, ... | Authors: | Letts, J.A, Sazanov, L.A. | Deposit date: | 2018-12-27 | Release date: | 2019-08-21 | Last modified: | 2019-10-02 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structures of Respiratory Supercomplex I+III2Reveal Functional and Conformational Crosstalk. Mol.Cell, 75, 2019
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6FPH
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![BU of 6fph by Molmil](/molmil-images/mine/6fph) | The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1h | Descriptor: | 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Levy, C.W, Leys, D. | Deposit date: | 2018-02-09 | Release date: | 2019-08-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites. Commun Biol, 2, 2019
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