1QIN
 
 | | HUMAN GLYOXALASE I COMPLEXED WITH S-(N-HYDROXY-N-P-IODOPHENYLCARBAMOYL) GLUTATHIONE | | Descriptor: | PROTEIN (LACTOYLGLUTATHIONE LYASE), S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE, ZINC ION | | Authors: | Cameron, A.D, Ridderstrom, M, Olin, B, Mannervik, B. | | Deposit date: | 1999-06-14 | | Release date: | 1999-11-24 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Reaction mechanism of glyoxalase I explored by an X-ray crystallographic analysis of the human enzyme in complex with a transition state analogue.
Biochemistry, 38, 1999
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2WIH
 | | STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, ... | | Authors: | Brasca, M.G, Amboldi, N, Ballinari, D, Cameron, A.D, Casale, E, Cervi, G, Colombo, M, Colotta, F, Croci, V, Dalessio, R, Fiorentini, F, Isacchi, A, Mercurio, C, Moretti, W, Panzeri, A, Pastori, W, Pevarello, P, Quartieri, F, Roletto, F, Traquandi, G, Vianello, P, Vulpetti, A, Ciomei, M. | | Deposit date: | 2009-05-13 | | Release date: | 2009-07-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of N,1,4,4-Tetramethyl-8-{[4-(4-Methylpiperazin-1-Yl)Phenyl]Amino}-4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline-3-Carboxamide (Pha-848125), a Potent, Orally Available Cyclin Dependent Kinase Inhibitor.
J.Med.Chem., 52, 2009
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2WYG
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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2VH6
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN | | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Chung, C.W, Convery, M.A, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A.N, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E. | | Deposit date: | 2007-11-19 | | Release date: | 2008-12-16 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs.
Bioorg.Med.Chem.Lett., 18, 2008
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2XVA
 | | Crystal structure of the tellurite detoxification protein TehB from E. coli in complex with sinefungin | | Descriptor: | SINEFUNGIN, TELLURITE RESISTANCE PROTEIN TEHB, ZINC ION | | Authors: | Choudhury, H.G, Cameron, A.D, Iwata, S, Beis, K. | | Deposit date: | 2010-10-25 | | Release date: | 2011-02-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Mechanism of the Chalcogen Detoxifying Protein Tehb from Escherichia Coli.
Biochem.J., 435, 2011
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2Y5C
 | | Structure of human ferredoxin 2 (Fdx2)in complex with 2Fe2S cluster | | Descriptor: | ADRENODOXIN-LIKE PROTEIN, MITOCHONDRIAL, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Webert, H, Hobler, A, Sheftel, A.D, Molik, S, Maestre-Reyna, M, Essen, L.-O, Vorniscescu, D, Keusgen, M, Hannemann, F, Bernhardt, R, Lill, R. | | Deposit date: | 2011-01-12 | | Release date: | 2012-02-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure and Functional Studies on Human Mitochondrial Ferredoxins
To be Published
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2YJA
 | | Stapled Peptides binding to Estrogen Receptor alpha. | | Descriptor: | ESTRADIOL, ESTROGEN RECEPTOR, STAPLED PEPTIDE | | Authors: | Phillips, C, Roberts, L.R, Schade, M, Bazin, R, Bent, A, Davies, N.L, Irving, S.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Scott, A, Xu, B. | | Deposit date: | 2011-05-19 | | Release date: | 2011-08-03 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
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2WYJ
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | | Deposit date: | 2009-11-16 | | Release date: | 2010-12-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs
Bioorg.Med.Chem.Lett., 20, 2010
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2WZT
 | | Crystal structure of a mycobacterium aldo-keto reductase in its apo and liganded form | | Descriptor: | ALDO-KETO REDUCTASE | | Authors: | Scoble, J, McAlister, A.D, Fulton, Z, Troy, S, Byres, E, Vivian, J.P, Brammananth, R, Wilce, M.C.J, Le Nours, J, Zaker-Tabrizi, L, Coppel, R.L, Crellin, P.K, Rossjohn, J, Beddoe, T. | | Deposit date: | 2009-12-03 | | Release date: | 2010-02-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure and Comparative Functional Analyses of a Mycobacterium Aldo-Keto Reductase.
J.Mol.Biol., 398, 2010
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2Y37
 | | The discovery of novel, potent and highly selective inhibitors of inducible nitric oxide synthase (iNOS) | | Descriptor: | 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Cheshire, D.R, Andrews, G, Beaton, H.G, Birkinshaw, T.N, Boughton-Smith, N, Connolly, S, Cook, T.R, Cooper, A, Cooper, S.L, Cox, D, Dixon, J, Gensmantel, N, Hamley, P.J, Harrison, R, Hartopp, P, Kack, H, Luker, T, Mete, A, Millichip, I, Nicholls, D.J, Pimm, A.D, St-Gallay, S.A, Wallace, A.V. | | Deposit date: | 2010-12-19 | | Release date: | 2011-04-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Discovery of Novel, Potent and Highly Selective Inhibitors of Inducible Nitric Oxide Synthase (Inos).
Bioorg.Med.Chem.Lett., 21, 2011
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2XRU
 | | AURORA-A T288E COMPLEXED WITH PHA-828300 | | Descriptor: | 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Bindi, S, Fancelli, D, Alli, C, Berta, D, Bertrand, J.A, Cameron, A.D, Cappella, P, Carpinelli, P, Cervi, G, Croci, W, D'Anello, M, Forte, B, LauraGiorgini, M, Marsiglio, A, Moll, J, Pesenti, E, Pittala, V, Pulici, M, Riccardi-Sirtori, F, Roletto, F, Soncini, C, Storici, P, Varasi, M, Volpi, D, Zugnoni, P, Vianello, P. | | Deposit date: | 2010-09-22 | | Release date: | 2010-09-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Bioorg.Med.Chem., 18, 2010
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2XVM
 | | Crystal structure of the tellurite detoxification protein TehB from E. coli in complex with SAH | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, TELLURITE RESISTANCE PROTEIN TEHB | | Authors: | Choudhury, H.G, Cameron, A.D, Iwata, S, Beis, K. | | Deposit date: | 2010-10-26 | | Release date: | 2011-02-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structure and Mechanism of the Chalcogen Detoxifying Protein Tehb from Escherichia Coli.
Biochem.J., 435, 2011
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2YA1
 | | Product complex of a multi-modular glycogen-degrading pneumococcal virulence factor SpuA | | Descriptor: | PUTATIVE ALKALINE AMYLOPULLULANASE, SODIUM ION, SULFATE ION, ... | | Authors: | Lammerts van Bueren, A, Ficko-Blean, E, Pluvinage, B, Hehemann, J.H, Higgins, M.A, Deng, L, Ogunniyi, A.D, Stroeher, U.H, Warry, N.E, Burke, R.D, Czjzek, M, Paton, J.C, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2011-02-17 | | Release date: | 2011-04-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Conformation and Function of a Multimodular Glycogen-Degrading Pneumococcal Virulence Factor.
Structure, 19, 2011
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2YEW
 | | Modeling Barmah Forest virus structural proteins | | Descriptor: | CAPSID PROTEIN, E1 ENVELOPE GLYCOPROTEIN, E2 ENVELOPE GLYCOPROTEIN | | Authors: | Kostyuchenko, V.A, Jakana, J, Liu, X, Haddow, A.D, Aung, M, Weaver, S.C, Chiu, W, Lok, S.M. | | Deposit date: | 2011-03-31 | | Release date: | 2012-04-18 | | Last modified: | 2019-10-23 | | Method: | ELECTRON MICROSCOPY (5 Å) | | Cite: | The Structure of Barmah Forest Virus as Revealed by Cryo-Electron Microscopy at a 6-Angstrom Resolution Has Detailed Transmembrane Protein Architecture and Interactions.
J.Virol., 85, 2011
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2YYY
 | | Crystal structure of Glyceraldehyde-3-phosphate dehydrogenase | | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Malay, A.D, Bessho, Y, Padmanabhan, B, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-05-02 | | Release date: | 2007-11-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of glyceraldehyde-3-phosphate dehydrogenase from the archaeal hyperthermophile Methanocaldococcus jannaschii.
Acta Crystallogr.,Sect.F, 65, 2009
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2YJD
 | | Stapled peptide bound to Estrogen Receptor Beta | | Descriptor: | 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL, ESTROGEN RECEPTOR BETA, STAPLED PEPTIDE | | Authors: | Phillips, C, Roberts, L.R, Schade, M, Bent, A, Davies, N.L, Moore, R, Pannifer, A.D, Brown, D.G, Pickford, A.R, Irving, S.L. | | Deposit date: | 2011-05-19 | | Release date: | 2011-08-03 | | Last modified: | 2017-01-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011
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2YA2
 | | Catalytic Module of the Multi-modular glycogen-degrading pneumococcal virulence factor SpuA in complex with an inhibitor. | | Descriptor: | CALCIUM ION, PUTATIVE ALKALINE AMYLOPULLULANASE, SODIUM ION, ... | | Authors: | Lammerts van Bueren, A, Ficko-Blean, E, Pluvinage, B, Hehemann, J.H, Higgins, M.A, Deng, L, Ogunniyi, A.D, Stroeher, U.H, Warry, N.E, Burke, R.D, Czjzek, M, Paton, J.C, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2011-02-17 | | Release date: | 2011-04-20 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | The Conformation and Function of a Multimodular Glycogen-Degrading Pneumococcal Virulence Factor.
Structure, 19, 2011
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1QIP
 | | HUMAN GLYOXALASE I COMPLEXED WITH S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE | | Descriptor: | BETA-MERCAPTOETHANOL, PROTEIN (LACTOYLGLUTATHIONE LYASE), S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE, ... | | Authors: | Cameron, A.D, Ridderstrom, M, Olin, B, Mannervik, B. | | Deposit date: | 1999-06-14 | | Release date: | 1999-11-24 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Reaction mechanism of glyoxalase I explored by an X-ray crystallographic analysis of the human enzyme in complex with a transition state analogue.
Biochemistry, 38, 1999
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6W5K
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g | | Descriptor: | 3C-LIKE PROTEASE, N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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6W81
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5I6C
 | | The structure of the eukaryotic purine/H+ symporter, UapA, in complex with Xanthine | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, Uric acid-xanthine permease, XANTHINE | | Authors: | Alguel, Y, Amillis, S, Leung, J, Lambrinidis, G, Capaldi, S, Scull, N.J, Craven, G, Iwata, S, Armstrong, A, Mikros, E, Diallinas, G, Cameron, A.D, Byrne, B. | | Deposit date: | 2016-02-16 | | Release date: | 2016-04-27 | | Last modified: | 2017-08-30 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Structure of eukaryotic purine/H(+) symporter UapA suggests a role for homodimerization in transport activity.
Nat Commun, 7, 2016
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6WIN
 | | Type 6 secretion amidase effector 2 (Tae2) | | Descriptor: | Type 6 secretion amidase effector 2 | | Authors: | Chou, S, Radkov, A.D. | | Deposit date: | 2020-04-10 | | Release date: | 2020-04-22 | | Last modified: | 2021-05-05 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Ticks Resist Skin Commensals with Immune Factor of Bacterial Origin.
Cell, 183, 2020
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6XMK
 | | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-06-30 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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5K19
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6XYJ
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