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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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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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: | 2024-05-08 | | 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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1FJQ
 | | THERMOLYSIN (70% ACETONE SOAKED CRYSTALS) | | Descriptor: | ACETONE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | English, A.C, Groom, C.R, Hubbard, R.E. | | Deposit date: | 2000-08-08 | | Release date: | 2001-04-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Experimental and computational mapping of the binding surface of a crystalline protein.
Protein Eng., 14, 2001
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1FJW
 | | THERMOLYSIN (50 MM PHENOL SOAKED) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, PHENOL, ... | | Authors: | English, A.C, Groom, C.R, Hubbard, R.E. | | Deposit date: | 2000-08-08 | | Release date: | 2001-04-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Experimental and computational mapping of the binding surface of a crystalline protein.
Protein Eng., 14, 2001
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1FJO
 | | THERMOLYSIN (60% ACETONE SOAKED CRYSTALS) | | Descriptor: | ACETONE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | English, A.C, Groom, C.R, Hubbard, R.E. | | Deposit date: | 2000-08-08 | | Release date: | 2001-04-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Experimental and computational mapping of the binding surface of a crystalline protein.
Protein Eng., 14, 2001
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1FJV
 | | THERMOLYSIN (60% ACETONITRILE SOAKED CRYSTALS) | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, THERMOLYSIN, ... | | Authors: | English, A.C, Groom, C.R, Hubbard, R.E. | | Deposit date: | 2000-08-08 | | Release date: | 2001-04-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Experimental and computational mapping of the binding surface of a crystalline protein.
Protein Eng., 14, 2001
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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: | 2024-05-15 | | 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: | 2024-05-15 | | 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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8AHH
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8AHG
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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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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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6TMP
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.076 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN0
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN4
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, Heat shock protein HSP 90-alpha | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.274 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TMZ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN2
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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