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4UR9
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BU of 4ur9 by Molmil
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
5MI7
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BU of 5mi7 by Molmil
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
5MI5
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BU of 5mi5 by Molmil
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
5MI6
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BU of 5mi6 by Molmil
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
2XWK
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BU of 2xwk by Molmil
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
2XXK
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BU of 2xxk by Molmil
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
2XWV
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BU of 2xwv by Molmil
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
1HG7
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BU of 1hg7 by Molmil
High resolution structure of HPLC-12 type III antifreeze protein from Ocean Pout Macrozoarces americanus
Descriptor: HPLC-12 TYPE III ANTIFREEZE PROTEIN, SULFATE ION
Authors:Antson, A.A, Smith, D.J, Roper, D.I, Lewis, S, Caves, L.S.D, Verma, C.S, Buckley, S.L, Lillford, P.J, Hubbard, R.E.
Deposit date:2000-12-13
Release date:2001-01-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Understanding the Mechanism of Ice Binding by Type III Antifreeze Protein
J.Mol.Biol., 305, 2001
6H76
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BU of 6h76 by Molmil
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
6H75
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BU of 6h75 by Molmil
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
4TLI
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BU of 4tli by Molmil
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
8AHH
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BU of 8ahh by Molmil
PAC FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: 5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide, Serine/threonine-protein kinase PAK 4
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 (2.037 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
8AHG
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BU of 8ahg by Molmil
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: Serine/threonine-protein kinase PAK 4, ~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
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 (1.885 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
8AHE
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BU of 8ahe by Molmil
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
8AHF
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BU of 8ahf by Molmil
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
8AHI
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BU of 8ahi by Molmil
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Descriptor: Serine/threonine-protein kinase PAK 4, ~{N}-methyl-1,3-benzothiazole-6-carboxamide
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 (2.69 Å)
Cite:PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
8TLI
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BU of 8tli by Molmil
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
7TLI
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BU of 7tli by Molmil
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
3TLI
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BU of 3tli by Molmil
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
1BBJ
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BU of 1bbj by Molmil
CRYSTAL STRUCTURE OF A CHIMERIC FAB' FRAGMENT OF AN ANTIBODY BINDING TUMOUR CELLS
Descriptor: IGG4-KAPPA B72.3 FAB (HEAVY CHAIN), IGG4-KAPPA B72.3 FAB (LIGHT CHAIN)
Authors:Brady, R.L, Hubbard, R.E, Todd, R.J.
Deposit date:1992-04-30
Release date:1994-01-31
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structure of a chimeric Fab' fragment of an antibody binding tumour cells.
J.Mol.Biol., 227, 1992
2BJ4
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BU of 2bj4 by Molmil
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
2BSM
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BU of 2bsm by Molmil
Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design
Descriptor: 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, 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:2005-05-23
Release date:2005-06-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
J. Med. Chem., 48, 2005
2BT0
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BU of 2bt0 by Molmil
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
2BZ5
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BU of 2bz5 by Molmil
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
2J7Y
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BU of 2j7y by Molmil
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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