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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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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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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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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8AHG
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8AHH
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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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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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1BYG
 | | KINASE DOMAIN OF HUMAN C-TERMINAL SRC KINASE (CSK) IN COMPLEX WITH INHIBITOR STAUROSPORINE | | Descriptor: | PROTEIN (C-TERMINAL SRC KINASE), STAUROSPORINE | | Authors: | Antson, A.A, Lamers, M.B.A.C, Scott, R.K, Williams, D.H, Hubbard, R.E. | | Deposit date: | 1998-10-14 | | Release date: | 1999-10-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of the protein tyrosine kinase domain of C-terminal Src kinase (CSK) in complex with staurosporine.
J.Mol.Biol., 285, 1999
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1BBJ
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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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2TLX
 | | THERMOLYSIN (NATIVE) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, LYSINE, ... | | Authors: | English, A.C, Done, S.H, Groom, C.R, Hubbard, R.E. | | Deposit date: | 1999-01-28 | | Release date: | 2000-03-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 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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2TLI
 | | THERMOLYSIN (5% 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: | 2024-02-21 | | 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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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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5TLI
 | | THERMOLYSIN (60% 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 (2.1 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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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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1PMI
 | | Candida Albicans Phosphomannose Isomerase | | Descriptor: | PHOSPHOMANNOSE ISOMERASE, ZINC ION | | Authors: | Cleasby, A, Skarzynski, T, Wonacott, A, Davies, G.J, Hubbard, R.E, Proudfoot, A.E.I, Wells, T.N.C, Payton, M.A, Bernard, A.R. | | Deposit date: | 1996-04-03 | | Release date: | 1997-03-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The x-ray crystal structure of phosphomannose isomerase from Candida albicans at 1.7 angstrom resolution.
Nat.Struct.Biol., 3, 1996
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