2XTH
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![BU of 2xth by Molmil](/molmil-images/mine/2xth) | K2PtBr6 binding to lysozyme | Descriptor: | HEXABROMOPLATINATE(IV), LYSOZYME C | Authors: | Helliwell, J.R, Bell, A.M.T, Bryant, P, Fisher, S, Habash, J, Helliwell, M, Margiolaki, I, Kaenket, S, Watier, Y, Wright, J, Yalamanchili, S.K. | Deposit date: | 2010-10-07 | Release date: | 2010-12-08 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Time-Dependent Analysis of K2Ptbr6 Binding to Lysozyme Studied by Protein Powder and Single Crystal X-Ray Analysis Z.Kristallogr., 225, 2010
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2XZ0
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![BU of 2xz0 by Molmil](/molmil-images/mine/2xz0) | The Structure of the 2:1 (Partially Occupied) Complex Between Stearoyl Acyl Carrier Protein Desaturase from Ricinus Communis (Castor Bean) and Acyl Carrier Protein. | Descriptor: | 1,2-ETHANEDIOL, ACYL CARRIER PROTEIN 1, CHLOROPLASTIC, ... | Authors: | Moche, M, Guy, J.E, Whittle, E, Lengqvist, J, Shanklin, J, Lindqvist, Y. | Deposit date: | 2010-11-22 | Release date: | 2011-09-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Remote Control of Regioselectivity in Acyl-Acyl Carrier Protein-Desaturases. Proc.Natl.Acad.Sci.USA, 108, 2011
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4ER0
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![BU of 4er0 by Molmil](/molmil-images/mine/4er0) | Crystal Structure of human DOT1L in complex with inhibitor FED1 | Descriptor: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Wernimont, A.K, Tempel, W, Yu, W, Li, Y, Nguyen, K.T, Federation, A, Marineau, J, Qi, J, Vedadi, M, Bradner, J.E, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brown, P.J, Structural Genomics Consortium (SGC) | Deposit date: | 2012-04-19 | Release date: | 2012-05-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun, 3, 2012
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4NGQ
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![BU of 4ngq by Molmil](/molmil-images/mine/4ngq) | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Tykvart, J, Pachl, P. | Deposit date: | 2013-11-02 | Release date: | 2014-06-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery. Bioorg.Med.Chem., 22, 2014
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4JIB
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![BU of 4jib by Molmil](/molmil-images/mine/4jib) | Crystal structure of of PDE2-inhibitor complex | Descriptor: | 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J. | Deposit date: | 2013-03-05 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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1EP4
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![BU of 1ep4 by Molmil](/molmil-images/mine/1ep4) | Crystal structure of HIV-1 reverse transcriptase in complex with S-1153 | Descriptor: | 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE, HIV-1 REVERSE TRANSCRIPTASE | Authors: | Ren, J, Nichols, C, Bird, L.E, Fujiwara, T, Suginoto, H, Stuart, D.I, Stammers, D.K. | Deposit date: | 2000-03-27 | Release date: | 2000-09-27 | Last modified: | 2014-11-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding. J.Biol.Chem., 275, 2000
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3TI8
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![BU of 3ti8 by Molmil](/molmil-images/mine/3ti8) | Crystal structure of influenza A virus neuraminidase N5 complexed with laninamivir | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid, ... | Authors: | Vavricka, C.J, Li, Q, Wu, Y, Qi, J, Wang, M, Liu, Y, Gao, F, Liu, J, Feng, E, He, J, Wang, J, Liu, H, Jiang, H, Gao, G.F. | Deposit date: | 2011-08-20 | Release date: | 2011-11-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Structural and functional analysis of laninamivir and its octanoate prodrug reveals group specific mechanisms for influenza NA inhibition Plos Pathog., 7, 2011
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1MDO
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![BU of 1mdo by Molmil](/molmil-images/mine/1mdo) | Crystal structure of ArnB aminotransferase with pyridomine 5' phosphate | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ArnB aminotransferase | Authors: | Noland, B.W, Newman, J.M, Hendle, J, Badger, J, Christopher, J.A, Tresser, J, Buchanan, M.D, Wright, T, Rutter, M.E, Sanderson, W.E, Muller-Dieckmann, H.-J, Gajiwala, K, Sauder, J.M, Buchanan, S.G. | Deposit date: | 2002-08-07 | Release date: | 2002-12-11 | Last modified: | 2018-12-26 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural studies of Salmonella typhimurium ArnB (PmrH) aminotransferase: A 4-amino-4-deoxy-L-arabinose lipopolysaccharide modifying enzyme Structure, 10, 2002
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3TI3
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![BU of 3ti3 by Molmil](/molmil-images/mine/3ti3) | Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with laninamivir | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid, ... | Authors: | Vavricka, C.J, Li, Q, Wu, Y, Qi, J, Wang, M, Liu, Y, Gao, F, Liu, J, Feng, E, He, J, Wang, J, Liu, H, Jiang, H, Gao, G.F. | Deposit date: | 2011-08-20 | Release date: | 2011-11-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and functional analysis of laninamivir and its octanoate prodrug reveals group specific mechanisms for influenza NA inhibition Plos Pathog., 7, 2011
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1TR7
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![BU of 1tr7 by Molmil](/molmil-images/mine/1tr7) | FimH adhesin receptor binding domain from uropathogenic E. coli | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, FimH protein, ... | Authors: | Bouckaert, J, Berglund, J, Schembri, M, De Genst, E, Cools, L, Wuhrer, M, Hung, C.S, Pinkner, J, Slattegard, R, Zavialov, A, Choudhury, D, Langermann, S, Hultgren, S.J, Wyns, L, Klemm, P, Oscarson, S, Knight, S.D, De Greve, H. | Deposit date: | 2004-06-21 | Release date: | 2005-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Receptor binding studies disclose a novel class of high-affinity inhibitors of the Escherichia coli FimH adhesin Mol.Microbiol., 55, 2005
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3CFP
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![BU of 3cfp by Molmil](/molmil-images/mine/3cfp) | Structure of the replicating complex of a POL Alpha family DNA Polymerase, ternary complex 1 | Descriptor: | CALCIUM ION, CHLORIDE ION, DNA (5'-D(*DAP*DCP*DAP*DGP*DGP*DTP*DAP*DAP*DGP*DCP*DAP*DGP*DTP*DCP*DCP*DGP*DCP*DG)-3'), ... | Authors: | Wang, J, Klimenko, D, Wang, M, Steitz, T.A, Konigsberg, W.H. | Deposit date: | 2008-03-04 | Release date: | 2009-03-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Insights into base selectivity from the structures
of an RB69 DNA Polymerase triple mutant To be Published
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1IZH
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![BU of 1izh by Molmil](/molmil-images/mine/1izh) | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | Descriptor: | proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | Authors: | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | Deposit date: | 2002-10-02 | Release date: | 2002-12-23 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains J.MOL.BIOL., 324, 2002
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3TYY
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![BU of 3tyy by Molmil](/molmil-images/mine/3tyy) | Crystal Structure of Human Lamin-B1 Coil 2 Segment | Descriptor: | Lamin-B1 | Authors: | Lam, R, Xu, C, Bian, C.B, Mackenzie, F, Walker, J.R, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2011-09-26 | Release date: | 2011-10-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.399 Å) | Cite: | Crystal structures of the coil 2B fragment and the globular tail domain of human lamin B1. Febs Lett., 586, 2012
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2HLI
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![BU of 2hli by Molmil](/molmil-images/mine/2hli) | Solution structure of Crotonaldehyde-Derived N2-[3-Oxo-1(S)-methyl-propyl]-dG DNA Adduct in the 5'-CpG-3' Sequence | Descriptor: | DNA dodecamer, DNA dodecamer with S-crotonaldehyde adduct | Authors: | Cho, Y.-J, Wang, H, Kozekov, I.D, Kurtz, A.J, Jacob, J, Voehler, M, Smith, J, Harris, T.M, Rizzo, C.J, Stone, M.P. | Deposit date: | 2006-07-07 | Release date: | 2006-09-19 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Orientation of the Crotonaldehyde-Derived N(2)-[3-Oxo-1(S)-methyl-propyl]-dG DNA Adduct Hinders Interstrand Cross-Link Formation in the 5'-CpG-3' Sequence Chem.Res.Toxicol., 19, 2006
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3TI4
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![BU of 3ti4 by Molmil](/molmil-images/mine/3ti4) | Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with laninamivir octanoate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2-enonic acid, ACETATE ION, ... | Authors: | Vavricka, C.J, Li, Q, Wu, Y, Qi, J, Wang, M, Liu, Y, Gao, F, Liu, J, Feng, E, He, J, Wang, J, Liu, H, Jiang, H, Gao, G.F. | Deposit date: | 2011-08-20 | Release date: | 2011-11-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Structural and functional analysis of laninamivir and its octanoate prodrug reveals group specific mechanisms for influenza NA inhibition Plos Pathog., 7, 2011
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3TTJ
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![BU of 3ttj by Molmil](/molmil-images/mine/3ttj) | Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | Deposit date: | 2011-09-14 | Release date: | 2012-01-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury. Bioorg.Med.Chem.Lett., 22, 2012
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3TIC
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![BU of 3tic by Molmil](/molmil-images/mine/3tic) | Crystal structure of 1957 pandemic H2N2 neuraminidase complexed with zanamivir | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Vavricka, C.J, Li, Q, Wu, Y, Qi, J, Wang, M, Liu, Y, Gao, F, Liu, J, Feng, E, He, J, Wang, J, Liu, H, Jiang, H, Gao, G.F. | Deposit date: | 2011-08-20 | Release date: | 2011-11-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural and functional analysis of laninamivir and its octanoate prodrug reveals group specific mechanisms for influenza NA inhibition Plos Pathog., 7, 2011
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1M0B
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![BU of 1m0b by Molmil](/molmil-images/mine/1m0b) | HIV-1 protease in complex with an ethyleneamine inhibitor | Descriptor: | GLYCEROL, N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | Authors: | Petrokova, H, Hasek, J, Dohnalek, J. | Deposit date: | 2002-06-12 | Release date: | 2004-01-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Role of hydroxyl group and R/S configuration of isostere in binding properties of HIV-1 protease inhibitors Eur.J.Biochem., 271, 2004
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3TIA
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![BU of 3tia by Molmil](/molmil-images/mine/3tia) | Crystal structure of 1957 pandemic H2N2 neuraminidase complexed with laninamivir | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid, ... | Authors: | Vavricka, C.J, Li, Q, Wu, Y, Qi, J, Wang, M, Liu, Y, Gao, F, Liu, J, Feng, E, He, J, Wang, J, Liu, H, Jiang, H, Gao, G.F. | Deposit date: | 2011-08-20 | Release date: | 2011-11-16 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and functional analysis of laninamivir and its octanoate prodrug reveals group specific mechanisms for influenza NA inhibition Plos Pathog., 7, 2011
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2LNW
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![BU of 2lnw by Molmil](/molmil-images/mine/2lnw) | Identification and structural basis for a novel interaction between Vav2 and Arap3 | Descriptor: | Arf-GAP with Rho-GAP domain, ANK repeat and PH domain-containing protein 3, Guanine nucleotide exchange factor VAV2 | Authors: | Wu, B, Zhang, J, Wu, J, Shi, Y. | Deposit date: | 2012-01-05 | Release date: | 2012-11-21 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Identification and structural basis for a novel interaction between Vav2 and Arap3. J.Struct.Biol., 180, 2012
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6QRO
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![BU of 6qro by Molmil](/molmil-images/mine/6qro) | Crystal structure of Tannerella forsythia glutaminyl cyclase | Descriptor: | Glutamine cyclotransferase, SULFATE ION, ZINC ION | Authors: | Linnert, M, Piechotta, A, Parthier, C, Taudte, N, Kolenko, P, Rahfeld, J, Potempa, J, Stubbs, M.T. | Deposit date: | 2019-02-19 | Release date: | 2019-03-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mammalian-like type II glutaminyl cyclases in Porphyromonas gingivalis and other oral pathogenic bacteria as targets for treatment of periodontitis. J.Biol.Chem., 296, 2021
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1WA8
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![BU of 1wa8 by Molmil](/molmil-images/mine/1wa8) | Solution Structure of the CFP-10.ESAT-6 Complex. Major Virulence Determinants of Pathogenic Mycobacteria | Descriptor: | 6 KDA EARLY SECRETORY ANTIGENIC TARGET (ESAT-6), ESAT-6 LIKE PROTEIN ESXB | Authors: | Renshaw, P.S, Lightbody, K.L, Veverka, V, Muskett, F.W, Kelly, G, Frenkiel, T.A, Gordon, S.V, Hewinson, R.G, Burke, B, Norman, J, Williamson, R.A, Carr, M.D, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2004-10-25 | Release date: | 2005-06-27 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure and Function of the Complex Formed by the Tuberculosis Virulence Factors Cfp-10 and Esat-6 Embo J., 24, 2005
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6ZBX
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![BU of 6zbx by Molmil](/molmil-images/mine/6zbx) | Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, ... | Authors: | Schroeder, S, Offen, W.A, Jin, Y, De Boer, C, Enoterpi, J, Marino, L, van der Marel, G.A, Codee, J.D.C, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2020-06-09 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry, 27, 2021
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1VSD
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![BU of 1vsd by Molmil](/molmil-images/mine/1vsd) | ASV INTEGRASE CORE DOMAIN WITH MG(II) COFACTOR AND HEPES LIGAND, HIGH MG CONCENTRATION FORM | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, INTEGRASE, MAGNESIUM ION | Authors: | Bujacz, G, Jaskolski, M, Alexandratos, J, Wlodawer, A. | Deposit date: | 1995-11-29 | Release date: | 1996-04-03 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The catalytic domain of avian sarcoma virus integrase: conformation of the active-site residues in the presence of divalent cations. Structure, 4, 1996
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2J1L
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![BU of 2j1l by Molmil](/molmil-images/mine/2j1l) | Crystal Structure of Human Rho-related GTP-binding protein RhoD | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RHO-RELATED GTP-BINDING PROTEIN RHOD | Authors: | Pike, A.C.W, Johansson, C, Gileadi, C, Niesen, F.H, Sobott, F, Schoch, G, Elkins, J, Smee, C, Gorrec, F, Watt, S, Bray, J, Turnbull, A.P, von Delft, F, Arrowsmith, C, Edwards, A, Weigelt, J, Sundstrom, M, Doyle, D. | Deposit date: | 2006-08-14 | Release date: | 2006-09-18 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal Structure of Human Rho-Related GTP-Binding Protein Rhod To be Published
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