2WEG
 
 | | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | | Descriptor: | 2-fluorobenzenesulfonamide, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | | Deposit date: | 2009-03-31 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors.
Chemmedchem, 4, 2009
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2VS7
 | | The crystal structure of I-DmoI in complex with DNA and Ca | | Descriptor: | 5'-D(*CP*GP*CP*GP*CP*CP*GP*GP*AP*AP *CP*TP*TP*AP*CP*CP*CP*GP*GP*CP*AP*AP*GP*GP*C)-3', 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP *GP*TP*AP*AP*GP*TP*TP*CP*CP*GP*GP*CP*GP*CP*G)-3', ACETATE ION, ... | | Authors: | Marcaida, M.J, Prieto, J, Redondo, P, Nadra, A.D, Alibes, A, Serrano, L, Grizot, S, Duchateau, P, Paques, F, Blanco, F.J, Montoya, G. | | Deposit date: | 2008-04-21 | | Release date: | 2008-11-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of I-Dmoi in Complex with its Target DNA Provides New Insights Into Meganuclease Engineering.
Proc.Natl.Acad.Sci.USA, 105, 2008
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2WEO
 | | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | | Descriptor: | 3-fluorobenzenesulfonamide, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | | Deposit date: | 2009-04-01 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors.
Chemmedchem, 4, 2009
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5E1E
 | | Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution | | Descriptor: | 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine, DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1 | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-09-29 | | Release date: | 2015-11-25 | | Last modified: | 2015-12-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of azabenzimidazoles as potent JAK1 selective inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5E8O
 | | The structure of the TEIPP associated altered peptide ligand Trh4-p2ABU in complex with H-2D(b) | | Descriptor: | Beta-2-microglobulin, Ceramide synthase 5, H-2 class I histocompatibility antigen, ... | | Authors: | Hafstrand, I, Doorduijn, E, Duru, A.D, Buratto, J, Oliveira, C.C, Sandalova, T, van Hall, T, Achour, A. | | Deposit date: | 2015-10-14 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | The MHC Class I Cancer-Associated Neoepitope Trh4 Linked with Impaired Peptide Processing Induces a Unique Noncanonical TCR Conformer.
J Immunol., 196, 2016
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5E4Z
 | | Crystal structure of methionine gamma-lyase from Citrobacter freundii with C115A substitution | | Descriptor: | DI(HYDROXYETHYL)ETHER, Methionine gamma-lyase, PENTAETHYLENE GLYCOL, ... | | Authors: | Revtovich, S.V, Nikulin, A.D, Anufrieva, N.V, Morozova, E.A, Demidkina, T.V. | | Deposit date: | 2015-10-07 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal structure of C115A mutant L-methionine gamma-lyase from Citrobacter freundii
To Be Published
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2X79
 | | Inward facing conformation of Mhp1 | | Descriptor: | HYDANTOIN TRANSPORT PROTEIN | | Authors: | Shimamura, T, Weyand, S, Beckstein, O, Rutherford, N.G, Hadden, J.M, Sharples, D, Sansom, M.S.P, Iwata, S, Henderson, P.J.F, Cameron, A.D. | | Deposit date: | 2010-02-25 | | Release date: | 2010-05-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Molecular Basis of Alternating Access Membrane Transport by the Sodium-Hydantoin Transporter Mhp1.
Science, 328, 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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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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6SCT
 | | Cryo-EM structure of the consensus triskelion hub of the clathrin coat complex | | Descriptor: | Clathrin heavy chain, Clathrin light chain | | Authors: | Morris, K.L, Cameron, A.D, Sessions, R, Smith, C.J. | | Deposit date: | 2019-07-25 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.69 Å) | | Cite: | Cryo-EM of multiple cage architectures reveals a universal mode of clathrin self-assembly.
Nat.Struct.Mol.Biol., 26, 2019
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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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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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2WZM
 | | Crystal structure of a mycobacterium aldo-keto reductase in its apo and liganded form | | Descriptor: | ALDO-KETO REDUCTASE, [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | | 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: | 2009-11-30 | | Release date: | 2010-02-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal Structure and Comparative Functional Analyses of a Mycobacterium Aldo-Keto Reductase.
J.Mol.Biol., 398, 2010
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5E8B
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5DWK
 | | Diacylglycerol Kinase solved by multi crystal multi orientation native SAD | | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, ACETATE ION, ... | | Authors: | Weinert, T, Olieric, V, Finke, A.D, Li, D, Caffrey, M, Wang, M. | | Deposit date: | 2015-09-22 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Data-collection strategy for challenging native SAD phasing.
Acta Crystallogr D Struct Biol, 72, 2016
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5E8P
 | | The structure of the TEIPP associated altered peptide ligand Trh4-p5NLE in complex with H-2D(b) | | Descriptor: | Beta-2-microglobulin, Ceramide synthase 5, H-2 class I histocompatibility antigen, ... | | Authors: | Hafstrand, I, Doorduijn, E, Duru, A.D, Buratto, J, Oliveira, C.C, Sandalova, T, van Hall, T, Achour, A. | | Deposit date: | 2015-10-14 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The MHC Class I Cancer-Associated Neoepitope Trh4 Linked with Impaired Peptide Processing Induces a Unique Noncanonical TCR Conformer.
J Immunol., 196, 2016
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5DYH
 | | Ti(IV) bound human serum transferrin | | Descriptor: | CARBONATE ION, CITRIC ACID, Serotransferrin, ... | | Authors: | Saxena, M, Sharma, S, Noinaj, N, Parks, T.B, Tinoco, A.D. | | Deposit date: | 2015-09-24 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.682 Å) | | Cite: | Unusual Synergism of Transferrin and Citrate in the Regulation of Ti(IV) Speciation, Transport, and Toxicity.
J.Am.Chem.Soc., 138, 2016
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5EMX
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1PB1
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1PB3
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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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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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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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1PSZ
 | | PNEUMOCOCCAL SURFACE ANTIGEN PSAA | | Descriptor: | PROTEIN (SURFACE ANTIGEN PSAA), ZINC ION | | Authors: | Lawrence, M.C, Pilling, P.A, Epa, V.C, Berry, A.M, Ogunniyi, A.D, Paton, J.C. | | Deposit date: | 1998-10-13 | | Release date: | 2000-04-19 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of pneumococcal surface antigen PsaA reveals a metal-binding site and a novel structure for a putative ABC-type binding protein.
Structure, 6, 1998
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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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