2WI7
 
 | | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | | Descriptor: | 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
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2WI4
 | | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | | Descriptor: | 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine, HEAT SHOCK PROTEIN, HSP 90-ALPHA | | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
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2XWK
 | | SiaP R147A mutant in complex with Neu5Ac | | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | | Authors: | Fischer, M, Hubbard, R.E. | | Deposit date: | 2010-11-04 | | Release date: | 2011-11-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding.
J.Biol.Chem., 290, 2015
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2WI6
 | | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | | Descriptor: | 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE, HEAT SHOCK PROTEIN, HSP90-ALPHA | | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
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2WX9
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2WYP
 | | Crystal structure of sialic acid binding protein | | Descriptor: | SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP, deamino-beta-neuraminic acid | | Authors: | Fischer, M, Hubbard, R.E. | | Deposit date: | 2009-11-18 | | Release date: | 2011-01-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Water networks can determine the affinity of ligand binding to proteins.
J.Am.Chem.Soc., 2019
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2YE3
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2YEJ
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, ... | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YE6
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2XA5
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2XXK
 | | SiaP complex | | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | | Authors: | Fischer, M, Hubbard, R.E. | | Deposit date: | 2010-11-10 | | Release date: | 2011-11-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Siap Complex
To be Published
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2XWO
 | | SiaP R147E mutant in complex with sialylamide | | Descriptor: | (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | | Authors: | Fischer, M, Hubbard, R.E. | | Deposit date: | 2010-11-04 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding.
J.Biol.Chem., 290, 2015
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2XWV
 | | SiaP complex | | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | | Authors: | Fischer, M, Hubbard, R.E. | | Deposit date: | 2010-11-05 | | Release date: | 2011-11-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding.
J.Biol.Chem., 290, 2015
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2XWI
 | | SiaP R147K mutant in complex with Neu5Ac | | Descriptor: | N-acetyl-beta-neuraminic acid, SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP | | Authors: | Fischer, M, Hubbard, R.E. | | Deposit date: | 2010-11-04 | | Release date: | 2011-11-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Tripartite ATP-Independent Periplasmic (Trap) Transporters Use an Arginine-Mediated Selectivity Filter for High Affinity Substrate Binding.
J.Biol.Chem., 290, 2015
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2YEG
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2YEE
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2YEH
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8CE3
 | | Crystal structure of MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with 3D fragment 2548 | | Descriptor: | (3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A, ... | | Authors: | Gilio, A.K, Darby, J.F, Wu, L, Davies, G.J. | | Deposit date: | 2023-02-01 | | Release date: | 2024-02-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Modular 3-D Fragment Collection: Design, Synthesis and Screening
To Be Published
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7NB4
 | | Structure of Mcl-1 complex with compound 1 | | Descriptor: | (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
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7NB7
 | | Structure of Mcl-1 complex with compound 6b | | Descriptor: | (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Surgenor, A.E, Kotschy, A. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues.
Acs Omega, 6, 2021
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1L2J
 | | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, ESTROGEN RECEPTOR BETA | | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | | Deposit date: | 2002-02-21 | | Release date: | 2002-05-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
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4INS
 | | THE STRUCTURE OF 2ZN PIG INSULIN CRYSTALS AT 1.5 ANGSTROMS RESOLUTION | | Descriptor: | INSULIN (CHAIN A), INSULIN (CHAIN B), ZINC ION | | Authors: | Dodson, G.G, Dodson, E.J, Hodgkin, D.C, Isaacs, N.W, Vijayan, M. | | Deposit date: | 1989-07-10 | | Release date: | 1990-04-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of 2Zn pig insulin crystals at 1.5 A resolution.
Philos.Trans.R.Soc.London,Ser.B, 319, 1988
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2V0D
 | | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | | Descriptor: | 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE, CELL DIVISION PROTEIN KINASE 2, CHLORIDE ION | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2007-05-14 | | Release date: | 2007-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
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8HV2
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8HV6
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 8 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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