4BB6
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![BU of 4bb6 by Molmil](/molmil-images/mine/4bb6) | Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors | Descriptor: | 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide, CHLORIDE ION, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, ... | Authors: | Goldberg, F.W, Leach, A.G, Scott, J.S, Snelson, W.L, Groombridge, S.D, Donald, C.S, Bennett, S.N.L, Bodin, C, Morentin Gutierrez, P, Gyte, A.C. | Deposit date: | 2012-09-20 | Release date: | 2012-11-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Free-Wilson and Structural Approaches to Co- Optimising Human and Rodent Isoform Potency for 11Beta-Hydroxysteroid Dehydrogenase Type 1 (11Beta-Hsd1) Inhibitors J.Med.Chem., 55, 2012
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4JA8
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![BU of 4ja8 by Molmil](/molmil-images/mine/4ja8) | Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor | Descriptor: | 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea, CALCIUM ION, GLYCEROL, ... | Authors: | Wei, W, Chen, L, Wu, M, Jiang, F, Travins, J, Qian, K, DeLaBarre, B. | Deposit date: | 2013-02-18 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeted inhibition of mutant IDH2 in leukemia cells induces cellular differentiation. Science, 340, 2013
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1J7L
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![BU of 1j7l by Molmil](/molmil-images/mine/1j7l) | Crystal Structure of 3',5"-Aminoglycoside Phosphotransferase Type IIIa ADP Complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AMINOGLYCOSIDE 3'-PHOSPHOTRANSFERASE, MAGNESIUM ION | Authors: | Burk, D.L, Hon, W.C, Leung, A.K.-W, Berghuis, A.M. | Deposit date: | 2001-05-17 | Release date: | 2001-08-08 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural analyses of nucleotide binding to an aminoglycoside phosphotransferase. Biochemistry, 40, 2001
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2A4V
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![BU of 2a4v by Molmil](/molmil-images/mine/2a4v) | Crystal Structure of a truncated mutant of yeast nuclear thiol peroxidase | Descriptor: | Peroxiredoxin DOT5 | Authors: | Choi, J, Choi, S, Chon, J.-K, Choi, J, Cha, M.-K, Kim, I.-H, Shin, W. | Deposit date: | 2005-06-29 | Release date: | 2006-03-14 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of the C107S/C112S mutant of yeast nuclear 2-Cys peroxiredoxin Proteins, 61, 2005
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4J76
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![BU of 4j76 by Molmil](/molmil-images/mine/4j76) | Crystal Structure of a parasite tRNA synthetase, ligand-free | Descriptor: | GLYCEROL, Tryptophanyl-tRNA synthetase | Authors: | Koh, C.Y, Kim, J.E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2013-02-12 | Release date: | 2013-05-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Crystal structures of Plasmodium falciparum cytosolic tryptophanyl-tRNA synthetase and its potential as a target for structure-guided drug design. Mol.Biochem.Parasitol., 189, 2013
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1INY
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![BU of 1iny by Molmil](/molmil-images/mine/1iny) | A SIALIC ACID DERIVED PHOSPHONATE ANALOG INHIBITS DIFFERENT STRAINS OF INFLUENZA VIRUS NEURAMINIDASE WITH DIFFERENT EFFICIENCIES | Descriptor: | (1R)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | White, C.L, Janakiraman, M.N, Laver, W.G, Philippon, C, Vasella, A, Air, G.M, Luo, M. | Deposit date: | 1994-09-26 | Release date: | 1995-02-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A sialic acid-derived phosphonate analog inhibits different strains of influenza virus neuraminidase with different efficiencies. J.Mol.Biol., 245, 1995
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1L8Y
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![BU of 1l8y by Molmil](/molmil-images/mine/1l8y) | Solution structure of HMG box 5 in human upstream binding factor | Descriptor: | upstream binding factor 1 | Authors: | Yang, W, Xu, Y, Wu, J, Zeng, W, Shi, Y. | Deposit date: | 2002-03-22 | Release date: | 2002-06-05 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | Solution structure and DNA binding property of the fifth HMG box domain in comparison with the first HMG box domain in human upstream binding factor Biochemistry, 42, 2003
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3OET
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![BU of 3oet by Molmil](/molmil-images/mine/3oet) | D-Erythronate-4-Phosphate Dehydrogenase complexed with NAD | Descriptor: | Erythronate-4-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Filippova, E.V, Wawrzak, Z, Onopriyenko, O, Savchenko, A, Edwards, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2010-08-13 | Release date: | 2010-08-25 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | D-Erythronate-4-Phosphate Dehydrogenase complexed with NAD To be Published
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4AX6
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![BU of 4ax6 by Molmil](/molmil-images/mine/4ax6) | HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 6-CHLORO-4- PHENYLUMBELLIFERYL-BETA-CELLOBIOSIDE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one, EXOGLUCANASE 2, ... | Authors: | Wu, M, Nerinckx, W, Piens, K, Ishida, T, Hansson, H, Stahlberg, J, Sandgren, M. | Deposit date: | 2012-06-10 | Release date: | 2013-01-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates for Family 6 Glycoside Hydrolases. FEBS J., 280, 2013
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4B6F
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![BU of 4b6f by Molmil](/molmil-images/mine/4b6f) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (4-phenoxyphenyl)methylazanium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ... | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-09 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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5UEH
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![BU of 5ueh by Molmil](/molmil-images/mine/5ueh) | Structure of GSTO1 covalently conjugated to quinolinic acid fluorosulfate | Descriptor: | 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid, GLYCEROL, Glutathione S-transferase omega-1, ... | Authors: | Mortenson, D.E, Wilson, I.A, Kelly, J.W. | Deposit date: | 2017-01-02 | Release date: | 2018-01-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates. J. Am. Chem. Soc., 140, 2018
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5URW
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![BU of 5urw by Molmil](/molmil-images/mine/5urw) | |
4EYY
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![BU of 4eyy by Molmil](/molmil-images/mine/4eyy) | Crystal Structure of the IcmR-IcmQ complex from Legionella pneumophila | Descriptor: | IcmQ, IcmR | Authors: | Farelli, J.D, Gumbart, J, Akey, I.V, Amyot, W, Hempstead, A.D, Head, J.F, McKnight, C.J, Isberg, R.R, Akey, C.W. | Deposit date: | 2012-05-02 | Release date: | 2013-05-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | IcmQ in the Type 4b secretion system contains an NAD+ binding domain. Structure, 21, 2013
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4JIT
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![BU of 4jit by Molmil](/molmil-images/mine/4jit) | Crystal Structure of E. coli XGPRT in complex with (S)-3-(Guanin-9-yl)pyrrolidin-N-ylacetylphosphonic acid | Descriptor: | Xanthine phosphoribosyltransferase, {2-[(3S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl}phosphonic acid | Authors: | Keough, D.T, Hockova, D, Rejman, D, Spacek, P, Vrbkova, S, Krecmerova, M, Eng, W.S, Jans, H, West, N.P, Naesens, L.M.J, de Jersey, J, Guddat, L.W. | Deposit date: | 2013-03-07 | Release date: | 2014-12-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Inhibition of the Escherichia coli 6-oxopurine phosphoribosyltransferases by nucleoside phosphonates: potential for new antibacterial agents. J.Med.Chem., 56, 2013
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4J71
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![BU of 4j71 by Molmil](/molmil-images/mine/4j71) | Crystal Structure of GSK3b in complex with inhibitor 1R | Descriptor: | (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, CHLORIDE ION, Glycogen synthase kinase-3 beta, ... | Authors: | Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-02-12 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor To be Published
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4B73
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![BU of 4b73 by Molmil](/molmil-images/mine/4b73) | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | Descriptor: | (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | Deposit date: | 2012-08-16 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function. Nat.Chem.Biol., 8, 2012
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5UX9
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![BU of 5ux9 by Molmil](/molmil-images/mine/5ux9) | The crystal structure of chloramphenicol acetyltransferase from Vibrio fischeri ES114 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CHLORIDE ION, ... | Authors: | Tan, K, Zhou, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-22 | Release date: | 2017-03-08 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The crystal structure of chloramphenicol acetyltransferase from Vibrio fischeri ES114 To Be Published
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7YK5
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![BU of 7yk5 by Molmil](/molmil-images/mine/7yk5) | Rubisco from Phaeodactylum tricornutum bound to PYCO1(452-592) | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, Multifunctional fusion protein, PYCO1 LSU binding motif, ... | Authors: | Oh, Z.G, Ang, W.S.L, Bhushan, S, Mueller-Cajar, O. | Deposit date: | 2022-07-21 | Release date: | 2023-06-21 | Method: | ELECTRON MICROSCOPY (2 Å) | Cite: | A linker protein from a red-type pyrenoid phase separates with Rubisco via oligomerizing sticker motifs. Proc.Natl.Acad.Sci.USA, 120, 2023
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4JHR
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![BU of 4jhr by Molmil](/molmil-images/mine/4jhr) | An auto-inhibited conformation of LGN reveals a distinct interaction mode between GoLoco motifs and TPR motifs | Descriptor: | G-protein-signaling modulator 2 | Authors: | Pan, Z, Zhu, J, Shang, Y, Wei, Z, Jia, M, Xia, C, Wen, W, Wang, W, Zhang, M. | Deposit date: | 2013-03-05 | Release date: | 2013-06-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | An autoinhibited conformation of LGN reveals a distinct interaction mode between GoLoco motifs and TPR motifs Structure, 21, 2013
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1ZZS
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![BU of 1zzs by Molmil](/molmil-images/mine/1zzs) | Bovine eNOS N368D single mutant with L-N(omega)-Nitroarginine-(4R)-Amino-L-Proline Amide Bound | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | Authors: | Li, H, Flinspach, M.L, Igarashi, J, Jamal, J, Yang, W, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | Deposit date: | 2005-06-14 | Release date: | 2005-12-06 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases. Biochemistry, 44, 2005
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4ASD
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![BU of 4asd by Molmil](/molmil-images/mine/4asd) | Crystal Structure of VEGFR2 (Juxtamembrane and Kinase Domains) in Complex with SORAFENIB (BAY 43-9006) | Descriptor: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | Deposit date: | 2012-04-30 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
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1LGX
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![BU of 1lgx by Molmil](/molmil-images/mine/1lgx) | T4 Lysozyme Mutant L99A/M102Q Bound by 3,5-difluoroaniline | Descriptor: | 3,5-DIFLUOROANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2002-04-16 | Release date: | 2002-05-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Model Binding Site for Testing Scoring Functions in Molecular Docking J.Mol.Biol., 322, 2002
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4AX7
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![BU of 4ax7 by Molmil](/molmil-images/mine/4ax7) | Hypocrea jecorina Cel6A D221A mutant soaked with 4-Methylumbelliferyl- beta-D-cellobioside | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-hydroxy-4-methyl-2H-chromen-2-one, EXOGLUCANASE 2, ... | Authors: | Wu, M, Nerinckx, W, Piens, K, Ishida, T, Hansson, H, Stahlberg, J, Sandgren, M. | Deposit date: | 2012-06-11 | Release date: | 2013-01-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Rational Design, Synthesis, Evaluation and Enzyme-Substrate Structures of Improved Fluorogenic Substrates for Family 6 Glycoside Hydrolases. FEBS J., 280, 2013
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4GTO
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![BU of 4gto by Molmil](/molmil-images/mine/4gto) | FTase in complex with BMS analogue 14 | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate, DIMETHYL SULFOXIDE, FARNESYL DIPHOSPHATE, ... | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | Deposit date: | 2012-08-29 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Development of Selective, Potent RabGGTase Inhibitors J.Med.Chem., 55, 2012
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2H1Z
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![BU of 2h1z by Molmil](/molmil-images/mine/2h1z) | |