8TLI
| THERMOLYSIN (100% ISOPROPANOL SOAKED CRYSTALS) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, ISOPROPYL ALCOHOL, ... | Authors: | English, A.C, Done, S.H, Groom, C.R, Hubbard, R.E. | Deposit date: | 1998-10-30 | Release date: | 2000-03-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Locating interaction sites on proteins: the crystal structure of thermolysin soaked in 2% to 100% isopropanol. Proteins, 37, 1999
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4TLI
| THERMOLYSIN (25% ISOPROPANOL SOAKED CRYSTALS) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, ISOPROPYL ALCOHOL, ... | Authors: | English, A.C, Done, S.H, Groom, C.R, Hubbard, R.E. | Deposit date: | 1998-10-29 | Release date: | 2000-03-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Locating interaction sites on proteins: the crystal structure of thermolysin soaked in 2% to 100% isopropanol. Proteins, 37, 1999
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4UR9
| Structure of ligand bound glycosylhydrolase | Descriptor: | 4-ethoxyquinazoline, CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, ... | Authors: | Darby, J.F, Landstroem, J, Roth, C, He, Y, Schultz, M, Davies, G.J, Hubbard, R.E. | Deposit date: | 2014-06-27 | Release date: | 2015-02-25 | Last modified: | 2019-10-23 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Selective Small-Molecule Activators of a Bacterial Glycoside Hydrolase. Angew.Chem.Int.Ed.Engl., 53, 2014
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8AHG
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8AHH
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8AHI
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8AHE
| PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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8AHF
| PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | Deposit date: | 2022-07-21 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.271 Å) | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery. Rsc Med Chem, 13, 2022
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6H75
| SiaP A11N in complex with Neu5Ac (RT) | Descriptor: | N-acetyl-beta-neuraminic acid, Sialic acid-binding periplasmic protein SiaP | Authors: | Fischer, M, Darby, J.F, Brannigan, J.A, Turkenburg, J, Hubbard, R.E. | Deposit date: | 2018-07-30 | Release date: | 2019-08-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Water Networks Can Determine the Affinity of Ligand Binding to Proteins. J.Am.Chem.Soc., 141, 2019
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6H76
| SiaP in complex with Neu5Ac (RT) | Descriptor: | CESIUM ION, CHLORIDE ION, N-acetyl-beta-neuraminic acid, ... | Authors: | Fischer, M, Darby, J.F, Brannigan, J.A, Turkenburg, J, Hubbard, R.E. | Deposit date: | 2018-07-30 | Release date: | 2019-08-14 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Water Networks Can Determine the Affinity of Ligand Binding to Proteins. J.Am.Chem.Soc., 141, 2019
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7TLI
| THERMOLYSIN (90% ISOPROPANOL SOAKED CRYSTALS) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, ISOPROPYL ALCOHOL, ... | Authors: | English, A.C, Done, S.H, Groom, C.R, Hubbard, R.E. | Deposit date: | 1998-10-30 | Release date: | 2000-03-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Locating interaction sites on proteins: the crystal structure of thermolysin soaked in 2% to 100% isopropanol. Proteins, 37, 1999
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6QGK
| Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound | Descriptor: | 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2019-09-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGD
| Structure of human Mcl-1 in complex with thienopyrimidine inhibitor | Descriptor: | 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGG
| Structure of human Bcl-2 in complex with analogue of ABT-737 | Descriptor: | Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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5MI7
| BtGH84 mutant with covalent modification by MA4 in complex with PUGNAc | Descriptor: | CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase BT_4395, ... | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | Deposit date: | 2016-11-27 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Increase of enzyme activity through specific covalent modification with fragments. Chem Sci, 8, 2017
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5MI5
| BtGH84 mutant with covalent modification by MA3 in complex with PUGNAc | Descriptor: | CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase BT_4395, ... | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | Deposit date: | 2016-11-27 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Increase of enzyme activity through specific covalent modification with fragments. Chem Sci, 8, 2017
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5MI6
| BtGH84 mutant with covalent modification by MA3 in complex with Thiamet G | Descriptor: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | Deposit date: | 2016-11-27 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Increase of enzyme activity through specific covalent modification with fragments. Chem Sci, 8, 2017
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5MI4
| BtGH84 mutant with covalent modification by MA3 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ... | Authors: | Darby, J.F, Davies, G.J, Hubbard, R.E. | Deposit date: | 2016-11-27 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Increase of enzyme activity through specific covalent modification with fragments. Chem Sci, 8, 2017
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3TLI
| THERMOLYSIN (10% ISOPROPANOL SOAKED CRYSTALS) | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, ISOPROPYL ALCOHOL, ... | Authors: | English, A.C, Done, S.H, Groom, C.R, Hubbard, R.E. | Deposit date: | 1998-10-28 | Release date: | 2000-02-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Locating interaction sites on proteins: the crystal structure of thermolysin soaked in 2% to 100% isopropanol. Proteins, 37, 1999
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1BBJ
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2J7Y
| STRUCTURE OF 17-EPIESTRIOL-BOUND ESTROGEN RECEPTOR BETA LBD IN COMPLEX WITH LXXLL MOTIF FROM NCOA5 | Descriptor: | (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, 1,2-ETHANEDIOL, BICARBONATE ION, ... | Authors: | Pike, A.C.W, Brzozowski, A.M, Hubbard, R.E, Walton, J, Bonn, T, Thorsell, A.-G, Engstrom, O, Ljunggren, J, Gustaffson, J.-A, Carlquist, M. | Deposit date: | 2006-10-17 | Release date: | 2006-11-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of Agonist-Bound Estrogen Receptor Beta Lbd in Complex with Lxxll Motif from Ncoa5 To be Published
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2J7X
| STRUCTURE OF ESTRADIOL-BOUND ESTROGEN RECEPTOR BETA LBD IN COMPLEX WITH LXXLL MOTIF FROM NCOA5 | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, ESTRADIOL, ... | Authors: | Pike, A.C.W, Brzozowski, A.M, Hubbard, R.E, Walton, J, Bonn, T, Thorsell, A.-G, Engstrom, O, Ljunggren, J, Gustaffson, J.-A, Carlquist, M. | Deposit date: | 2006-10-17 | Release date: | 2006-11-07 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of Agonist-Bound Estrogen Receptor Beta Lbd in Complex with Lxxll Motif from Ncoa5 To be Published
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2BJ4
| ESTROGEN RECEPTOR ALPHA LBD IN COMPLEX WITH A PHAGE-DISPLAY DERIVED PEPTIDE ANTAGONIST | Descriptor: | 4-HYDROXYTAMOXIFEN, ESTROGEN RECEPTOR, PEPTIDE ANTAGONIST | Authors: | Kong, E, Heldring, N, Gustafsson, J.A, Treuter, E, Hubbard, R.E, Pike, A.C.W. | Deposit date: | 2005-01-28 | Release date: | 2005-02-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Delineation of a Unique Protein-Protein Interaction Site on the Surface of the Estrogen Receptor Proc.Natl.Acad.Sci.USA, 102, 2005
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2BT0
| Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | Descriptor: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP90-ALPHA | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | Deposit date: | 2005-05-24 | Release date: | 2005-06-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design. J. Med. Chem., 48, 2005
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2BZ5
| Structure-based Discovery of a New Class of Hsp90 Inhibitors | Descriptor: | 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE, HEAT SHOCK PROTEIN HSP90-ALPHA | Authors: | Barril, X, Brough, P, Drysdale, M, Hubbard, R.E, Massey, A, Surgenor, A, Wright, L. | Deposit date: | 2005-08-11 | Release date: | 2005-10-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Discovery of a New Class of Hsp90 Inhibitors. Bioorg.Med.Chem.Lett., 15, 2005
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