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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
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
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
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:2024-11-06
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:2024-11-13
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
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:2024-11-20
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
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
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
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
9FIV
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BU of 9fiv by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
9FIP
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BU of 9fip by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (3.06 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
9FIR
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BU of 9fir by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
9FIS
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BU of 9fis by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
9FIT
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BU of 9fit by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
9FIU
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BU of 9fiu by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (3.37 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
9FIO
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BU of 9fio by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
9FIQ
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BU of 9fiq by Molmil
Structure-guided discovery of selective USP7 inhibitors with in vivo activity
Descriptor: 3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Baker, L.M, Murray, J, Hubbard, R.E, Whitehead, N.
Deposit date:2024-05-29
Release date:2024-11-06
Last modified:2024-11-27
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Structure-Guided Discovery of Selective USP7 Inhibitors with In Vivo Activity.
J.Med.Chem., 67, 2024
2V4C
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BU of 2v4c by Molmil
Structure of sialic acid binding protein (SiaP) in the presence of KDN
Descriptor: SIALIC ACID-BINDING PERIPLASMIC PROTEIN SIAP, deamino-beta-neuraminic acid
Authors:Fischer, M, Hubbard, R.E.
Deposit date:2008-09-18
Release date:2010-03-31
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Water networks can determine the affinity of ligand binding to proteins.
J.Am.Chem.Soc., 2019
2VCJ
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BU of 2vcj by Molmil
4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
Descriptor: 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2VCI
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BU of 2vci by Molmil
4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
Descriptor: 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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:2024-11-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
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
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:2024-10-16
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:2024-11-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017

238582

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