5AW1
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![BU of 5aw1 by Molmil](/molmil-images/mine/5aw1) | Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 85 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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5AW7
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![BU of 5aw7 by Molmil](/molmil-images/mine/5aw7) | Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 11.3 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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3SUE
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![BU of 3sue by Molmil](/molmil-images/mine/3sue) | Crystal structure of NS3/4A protease variant R155K 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-dioxo-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]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-19 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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3GWU
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![BU of 3gwu by Molmil](/molmil-images/mine/3gwu) | Leucine transporter LeuT in complex with sertraline | Descriptor: | (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine, LEUCINE, SODIUM ION, ... | Authors: | Zhou, Z, Zhen, J, Karpowich, N.K, Law, C.J, Reith, M.E.A, Wang, D.N. | Deposit date: | 2009-04-01 | Release date: | 2009-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures. Nat.Struct.Mol.Biol., 16, 2009
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3SUF
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![BU of 3suf by Molmil](/molmil-images/mine/3suf) | Crystal structure of NS3/4A protease variant D168A 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, NS4A protein, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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3SX0
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![BU of 3sx0 by Molmil](/molmil-images/mine/3sx0) | Crystal structure of Dot1l in complex with a brominated SAH analog | Descriptor: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name), Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2011-07-14 | Release date: | 2011-07-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Bromo-deaza-SAH: a potent and selective DOT1L inhibitor. Bioorg. Med. Chem., 21, 2013
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5AVS
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![BU of 5avs by Molmil](/molmil-images/mine/5avs) | Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 3.5 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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5AW4
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![BU of 5aw4 by Molmil](/molmil-images/mine/5aw4) | Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 1.5 min | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | Authors: | Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C. | Deposit date: | 2015-07-01 | Release date: | 2015-09-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography. Nat Commun, 6, 2015
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3AIA
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![BU of 3aia by Molmil](/molmil-images/mine/3aia) | Crystal structure of DUF358 reveals a putative SPOUT-class methltransferase | Descriptor: | S-ADENOSYLMETHIONINE, UPF0217 protein MJ1640, pentane-2,2,4,4-tetrol | Authors: | Yuan, Y.A, Chen, H.Y. | Deposit date: | 2010-05-11 | Release date: | 2011-03-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of Mj1640/DUF358 protein reveals a putative SPOUT-class RNA methyltransferase J Mol Cell Biol, 2, 2010
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4HY6
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![BU of 4hy6 by Molmil](/molmil-images/mine/4hy6) | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ1 | Descriptor: | 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one, Heat shock protein HSP 90-alpha | Authors: | Yang, M, Li, J, He, J.H. | Deposit date: | 2012-11-13 | Release date: | 2013-05-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.649 Å) | Cite: | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ1 to be published
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3HCC
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![BU of 3hcc by Molmil](/molmil-images/mine/3hcc) | Crystal Structure of hPNMT in Complex With anti-9-amino-5-(trifluromethyl) benzonorbornene and AdoHcy | Descriptor: | (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Drinkwater, N, Martin, J.L, Gee, C.L, Puri, M. | Deposit date: | 2009-05-06 | Release date: | 2009-08-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity. Biochem.J., 422, 2009
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3AG2
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![BU of 3ag2 by Molmil](/molmil-images/mine/3ag2) | Bovine Heart Cytochrome c Oxidase in the Carbon Monoxide-bound Fully Reduced State at 100 K | 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: | Muramoto, K, Ohta, K, Shinzawa-Itoh, K, Kanda, K, Taniguchi, M, Nabekura, H, Yamashita, E, Tsukihara, T, Yoshikawa, S. | Deposit date: | 2010-03-19 | Release date: | 2010-04-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Bovine cytochrome c oxidase structures enable O2 reduction with minimization of reactive oxygens and provide a proton-pumping gate Proc.Natl.Acad.Sci.USA, 107, 2010
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3SR6
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![BU of 3sr6 by Molmil](/molmil-images/mine/3sr6) | Crystal Structure of Reduced Bovine Xanthine Oxidase in Complex with Arsenite | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER, ... | Authors: | Cao, H, Hille, R. | Deposit date: | 2011-07-07 | Release date: | 2011-07-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | X-ray Crystal Structure of Arsenite-Inhibited Xanthine Oxidase: Mu-Sulfido,Mu-Oxo Double Bridge between Molybdenum and Arsenic in the Active Site. J.Am.Chem.Soc., 133, 2011
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3GR2
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![BU of 3gr2 by Molmil](/molmil-images/mine/3gr2) | |
3Q5K
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![BU of 3q5k by Molmil](/molmil-images/mine/3q5k) | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of an inhibitor | Descriptor: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide, Heat shock protein 83-1 | Authors: | Wernimont, A.K, Tempel, W, Lin, Y.H, Hutchinson, A, MacKenzie, F, Fairlamb, A, Cossar, D, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Ferguson, M.A.J, Hui, R, Pizarro, J.C, Hills, T, Structural Genomics Consortium (SGC) | Deposit date: | 2010-12-28 | Release date: | 2011-02-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K213 in the presence of an inhibitor To be Published
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3QP6
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![BU of 3qp6 by Molmil](/molmil-images/mine/3qp6) | Crystal structure of CviR (Chromobacterium violaceum 12472) bound to C6-HSL | Descriptor: | CviR transcriptional regulator, N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide | Authors: | Chen, G, Swem, L, Swem, D, Stauff, D, O'Loughlin, C, Jeffrey, P, Bassler, B, Hughson, F. | Deposit date: | 2011-02-11 | Release date: | 2011-03-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A strategy for antagonizing quorum sensing. Mol.Cell, 42, 2011
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3AMZ
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![BU of 3amz by Molmil](/molmil-images/mine/3amz) | Bovine Xanthine Oxidoreductase urate bound form | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, BICARBONATE ION, CALCIUM ION, ... | Authors: | Okamoto, K, Eger, B.T, Pai, E.F, Nishino, T. | Deposit date: | 2010-08-27 | Release date: | 2010-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structures of Urate Bound Form of Xanthine Oxidoreductase: Substrate Orientation and Structure of the Key Reaction Intermediate J.Am.Chem.Soc., 132, 2010
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3ABK
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![BU of 3abk by Molmil](/molmil-images/mine/3abk) | Bovine heart cytochrome c oxidase at the NO-bound fully reduced state (50K) | 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: | Ohta, K, Muramoto, K, Shinzawa-Itoh, K, Yamashita, E, Yoshikawa, S, Tsukihara, T. | Deposit date: | 2009-12-16 | Release date: | 2010-03-09 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structure of the NO-bound Cu(B) in bovine cytochrome c oxidase Acta Crystallogr.,Sect.F, 66, 2010
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3GYN
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![BU of 3gyn by Molmil](/molmil-images/mine/3gyn) | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor | Descriptor: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2009-04-04 | Release date: | 2009-12-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 19, 2009
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4ITI
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![BU of 4iti by Molmil](/molmil-images/mine/4iti) | Crystal structure of RIP1 kinase in complex with necrostatin-3 analog | Descriptor: | 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone, Receptor-interacting serine/threonine-protein kinase 1 | Authors: | Xie, T, Peng, W, Liu, Y, Yan, C, Shi, Y. | Deposit date: | 2013-01-18 | Release date: | 2013-03-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Structural Basis of RIP1 Inhibition by Necrostatins. Structure, 21, 2013
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3CXW
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![BU of 3cxw by Molmil](/molmil-images/mine/3cxw) | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand I | Descriptor: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile, CHLORIDE ION, Pimtide peptide, ... | Authors: | Filippakopoulos, P, Bullock, A, Fedorov, O, Huber, K, Bracher, F, Pike, A.C.W, Roos, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2008-04-25 | Release date: | 2008-07-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes J.Med.Chem., 55, 2012
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3H5S
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![BU of 3h5s by Molmil](/molmil-images/mine/3h5s) | Hepatitis C virus polymerase NS5B with saccharin inhibitor | Descriptor: | (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | Authors: | Harris, S.F, Wong, A. | Deposit date: | 2009-04-22 | Release date: | 2009-09-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides Bioorg.Med.Chem.Lett., 19, 2009
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3FE6
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![BU of 3fe6 by Molmil](/molmil-images/mine/3fe6) | Crystal structure of a pheromone binding protein from Apis mellifera with a serendipitous ligand at pH 5.5 | Descriptor: | (20S)-20-methyldotetracontane, CHLORIDE ION, GLYCEROL, ... | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | Deposit date: | 2008-11-27 | Release date: | 2009-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Queen bee pheromone binding protein pH induced domain-swapping favors pheromone release To be Published
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3F69
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![BU of 3f69 by Molmil](/molmil-images/mine/3f69) | Crystal structure of the Mycobacterium tuberculosis PknB mutant kinase domain in complex with KT5720 | Descriptor: | SULFATE ION, Serine/threonine-protein kinase pknB, hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate | Authors: | Alber, T, Mieczkowski, C.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2008-11-05 | Release date: | 2008-12-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Auto-activation mechanism of the Mycobacterium tuberculosis PknB receptor Ser/Thr kinase. Embo J., 27, 2008
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3FE9
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![BU of 3fe9 by Molmil](/molmil-images/mine/3fe9) | Crystal structure of a pheromone binding protein from Apis mellifera with a serendipitous ligand soaked at pH 7.0 | Descriptor: | (20S)-20-methyldotetracontane, CHLORIDE ION, Pheromone-binding protein ASP1 | Authors: | Pesenti, M.E, Spinelli, S, Bezirard, V, Briand, L, Pernollet, J.C, Tegoni, M, Cambillau, C. | Deposit date: | 2008-11-28 | Release date: | 2009-12-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Queen bee pheromone binding protein pH induced domain-swapping favors pheromone release To be Published
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