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3A3T
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BU of 3a3t by Molmil
The oxidoreductase NmDsbA1 from N. meningitidis
Descriptor: Thiol:disulfide interchange protein DsbA
Authors:Vivian, J.P, Scoullar, J, Bushell, S, Beddoe, T, Wilce, M.C.J, Byres, E, Boyle, T.P, Rimmer, K, Doak, B, Simpson, J.S, Graham, B, Heras, B, Kahler, C.M, Rossjohn, J, Scanlon, M.J.
Deposit date:2009-06-19
Release date:2009-10-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure and function of the oxidoreductase DsbA1 from Neisseria meningitidis
J.Mol.Biol., 394, 2009
6FV3
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Crystal structure of N-acetyl-D-glucosamine-6-phosphate deacetylase from Mycobacterium smegmatis.
Descriptor: N-acetylglucosamine-6-phosphate deacetylase, ZINC ION
Authors:Ahangar, M.S, Furze, C.M, Guy, C.S, Cooper, C, Maskew, K.S, Graham, B, Cameron, A.D, Fullam, E.
Deposit date:2018-02-28
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Structural and functional determination of homologs of theMycobacterium tuberculosis N-acetylglucosamine-6-phosphate deacetylase (NagA).
J. Biol. Chem., 293, 2018
6FV4
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The structure of N-acetyl-D-glucosamine-6-phosphate deacetylase D267A mutant from Mycobacterium smegmatis in complex with N-acetyl-D-glucosamine-6-phosphate
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, CADMIUM ION, ...
Authors:Ahangar, M.S, Furze, C.M, Guy, C.S, Cooper, C, Maskew, K.S, Graham, B, Cameron, A.D, Fullam, E.
Deposit date:2018-03-01
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.974 Å)
Cite:Structural and functional determination of homologs of theMycobacterium tuberculosis N-acetylglucosamine-6-phosphate deacetylase (NagA).
J. Biol. Chem., 293, 2018
2M66
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Endoplasmic reticulum protein 29 (ERp29) C-terminal domain: 3D Protein Fold Determination from Backbone Amide Pseudocontact Shifts Generated by Lanthanide Tags at Multiple Sites
Descriptor: Endoplasmic reticulum resident protein 29
Authors:Yagi, H, Pilla, K, Maleckis, A, Graham, B, Huber, T, Otting, G.
Deposit date:2013-03-26
Release date:2013-07-10
Method:SOLUTION NMR
Cite:Three-dimensional protein fold determination from backbone amide pseudocontact shifts generated by lanthanide tags at multiple sites
Structure, 21, 2013
2N1T
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Dynamic binding mode of a synaptotagmin-1-SNARE complex in solution
Descriptor: Synaptosomal-associated protein 25, Synaptotagmin-1, Syntaxin-1A, ...
Authors:Brewer, K, Bacaj, T, Cavalli, A, Camilloni, C, Swarbrick, J, Liu, J, Zhou, A, Zhou, P, Barlow, N, Xu, J, Seven, A, Prinslow, E, Voleti, R, Haussinger, D, Bonvin, A, Tomchick, D, Vendruscolo, M, Graham, B, Sudhof, T, Rizo, J.
Deposit date:2015-04-21
Release date:2015-06-03
Last modified:2021-08-18
Method:SOLUTION NMR
Cite:Dynamic binding mode of a Synaptotagmin-1-SNARE complex in solution.
Nat.Struct.Mol.Biol., 22, 2015
2XJG
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BU of 2xjg by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, B, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-07-06
Release date:2010-08-11
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2XAB
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Structure of HSP90 with an inhibitor bound
Descriptor: 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA,
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-03-30
Release date:2010-08-11
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2XJJ
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Structure of HSP90 with small molecule inhibitor bound
Descriptor: 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE, GLYCEROL, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-07-06
Release date:2010-08-11
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2XJX
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Structure of HSP90 with small molecule inhibitor bound
Descriptor: HEAT SHOCK PROTEIN HSP 90-ALPHA, Onalespib
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-07-06
Release date:2010-08-11
Last modified:2015-02-18
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2JDO
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STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE
Descriptor: 1,2-ETHANEDIOL, GLYCOGEN SYNTHASE KINASE-3 BETA, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE, ...
Authors:Davies, T.G, Verdonk, M.L, Graham, B, Saalau-Bethell, S, Hamlett, C.C.F, Mchardy, T, Collins, I, Garrett, M.D, Workman, P, Woodhead, S.J, Jhoti, H, Barford, D.
Deposit date:2007-01-11
Release date:2007-02-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
J.Mol.Biol., 367, 2007
2JDT
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Structure of PKA-PKB chimera complexed with ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE
Descriptor: CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
Authors:Davies, T.G, Verdonk, M.L, Graham, B, Saalau-Bethell, S, Hamlett, C.C.F, McHardy, T, Collins, I, Garrett, M.D, Workman, P, Woodhead, S.J, Jhoti, H, Barford, D.
Deposit date:2007-01-12
Release date:2007-02-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
J.Mol.Biol., 367, 2007
2JDR
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BU of 2jdr by Molmil
STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A-443654
Descriptor: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE
Authors:Davies, T.G, Verdonk, M.L, Graham, B, Saalau-Bethell, S, Hamlett, C.C.F, McHardy, T, Collins, I, Garrett, M.D, Workman, P, Woodhead, S.J, Jhoti, H, Barford, D.
Deposit date:2007-01-12
Release date:2007-02-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
J.Mol.Biol., 367, 2007
2JDV
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BU of 2jdv by Molmil
Structure of PKA-PKB chimera complexed with A-443654
Descriptor: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
Authors:Davies, T.G, Verdonk, M.L, Graham, B, Saalau-Bethell, S, Hamlett, C.C.F, Mchardy, T, Collins, I, Garrett, M.D, Workman, P, Woodhead, S.J, Jhoti, H, Barford, D.
Deposit date:2007-01-12
Release date:2007-02-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
J.Mol.Biol., 367, 2007
2JDS
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Structure of cAMP-dependent protein kinase complexed with A-443654
Descriptor: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
Authors:Davies, T.G, Verdonk, M.L, Graham, B, Saalau-Bethell, S, Hamlett, C.C.F, McHardy, T, Collins, I, Garrett, M.D, Workman, P, Woodhead, S.J, Jhoti, H, Barford, D.
Deposit date:2007-01-12
Release date:2007-02-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
J.Mol.Biol., 367, 2007
4B6F
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Descriptor: (4-phenoxyphenyl)methylazanium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ...
Authors:Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
Deposit date:2012-08-09
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B76
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Descriptor: NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
Authors:Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
Deposit date:2012-08-16
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B75
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Descriptor: (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
Authors:Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
Deposit date:2012-08-16
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B6E
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Descriptor: 1H-indazol-7-amine, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ...
Authors:Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
Deposit date:2012-08-09
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B74
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Descriptor: (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
Authors:Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
Deposit date:2012-08-16
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function
Nat.Chem.Biol., 8, 2012
4B73
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Descriptor: (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
Authors:Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
Deposit date:2012-08-16
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B71
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Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Descriptor: (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
Authors:Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
Deposit date:2012-08-16
Release date:2012-10-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
2XDK
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Structure of HSP90 with small molecule inhibitor bound
Descriptor: 2-AMINO-4-PYRIDYL-PYRIMIDINE, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-05-04
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XHT
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BU of 2xht by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-06-21
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XHX
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Structure of HSP90 with small molecule inhibitor bound
Descriptor: 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-06-21
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.801 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XK2
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Structure of HSP90 with small molecule inhibitor bound
Descriptor: ADENOSINE-5'-DIPHOSPHATE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION
Authors:Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
Deposit date:2010-07-07
Release date:2010-09-01
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010

 

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