Author results

1Y8Y
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR
Descriptor:Cell division protein kinase 2, (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
Authors:Williamson, D.S., Parratt, M.J., Torrance, C.J., Bower, J.F., Moore, J.D., Richardson, C.M., Dokurno, P., Cansfield, A.D., Francis, G.L., Hebdon, R.J., Howes, R., Jackson, P.S., Lockie, A.M., Murray, J.B., Nunns, C.L., Powles, J., Robertson, A., Surgenor, A.E.
Deposit date:2004-12-14
Release date:2005-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
1Y91
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR
Descriptor:Cell division protein kinase 2, 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
Authors:Williamson, D.S., Parratt, M.J., Torrance, C.J., Bower, J.F., Moore, J.D., Richardson, C.M., Dokurno, P., Cansfield, A.D., Francis, G.L., Hebdon, R.J., Howes, R., Jackson, P.S., Lockie, A.M., Murray, J.B., Nunns, C.L., Powles, J., Robertson, A., Surgenor, A.E.
Deposit date:2004-12-14
Release date:2005-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
2BR1
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL, SULFATE ION
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-04-29
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRB
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SULFATE ION
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-04
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRG
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-05
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRH
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-05
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRM
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-09
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRN
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-09
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRO
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-09
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2C3J
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IDENTIFICATION OF A BURIED POCKET FOR POTENT AND SELECTIVE INHIBITION OF CHK1: PREDICTION AND VERIFICATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, DEBROMOHYMENIALDISINE, SULFITE ION
Authors:Foloppe, N., Fisher, L.M., Francis, G., Howes, R., Kierstan, P., Potter, A.
Deposit date:2005-10-10
Release date:2005-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
2C3K
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IDENTIFICATION OF A BURIED POCKET FOR POTENT AND SELECTIVE INHIBITION OF CHK1: PREDICTION AND VERIFICATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
Authors:Foloppe, N., Fisher, L.M., Francis, G., Howes, R., Kierstan, P., Potter, A.
Deposit date:2005-10-10
Release date:2005-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
2C3L
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IDENTIFICATION OF A BURIED POCKET FOR POTENT AND SELECTIVE INHIBITION OF CHK1: PREDICTION AND VERIFICATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE, SULFATE ION
Authors:Foloppe, N., Fisher, L.M., Francis, G., Howes, R., Kierstan, P., Potter, A.
Deposit date:2005-10-10
Release date:2005-11-23
Last modified:2017-07-12
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
2CCS
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HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL
Descriptor:HEAT SHOCK PROTEIN HSP-90 ALPHA, 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Authors:Barril, X., Beswick, M.C., Collier, A., Drysdale, M.J., Dymock, B.W., Fink, A., Grant, K., Howes, R., Jordan, A.M., Massey, A., Surgenor, A., Wayne, J., Workman, P., Wright, L.
Deposit date:2006-01-18
Release date:2006-02-22
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
2CCT
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HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL- 2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE
Descriptor:HEAT SHOCK PROTEIN HSP-90 ALPHA, 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
Authors:Barril, X., Beswick, M.C., Collier, A., Drysdale, M.J., Dymock, B.W., Fink, A., Grant, K., Howes, R., Jordan, A.M., Massey, A., Surgenor, A., Wayne, J., Workman, P., Wright, L.
Deposit date:2006-01-18
Release date:2006-02-22
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
2CCU
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HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL
Descriptor:HEAT SHOCK PROTEIN HSP-90 ALPHA, 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Authors:Barril, X., Beswick, M.C., Collier, A., Drysdale, M.J., Dymock, B.W., Fink, A., Grant, K., Howes, R., Jordan, A.M., Massey, A., Surgenor, A., Wayne, J., Workman, P., Wright, L.
Deposit date:2006-01-18
Release date:2006-02-22
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
2CGU
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
2CGV
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
2CGW
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
2CGX
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
2VCI
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4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
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:2018-02-28
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
2VCJ
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4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
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:2018-02-28
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
4UU9
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CRYSTAL STRUCTURE OF THE HUMAN C5A IN COMPLEX WITH MEDI7814 A NEUTRALISING ANTIBODY
Descriptor:MEDI7814, COMPLEMENT C5, SULFATE ION
Authors:Colley, C., Sridharan, S., Dobson, C., Popovic, B., Debreczeni, J.E., Hargreaves, D., Edwards, B., Brennan, J., England, L., Fung, S., An Eghobamien, L., Sivars, U., Woods, R., Flavell, L., Renshaw, G.J., Wickson, K., Wilkinson, T., Davies, R., Bonnell, J., Warrener, P., Howes, R., Vaughan, T.
Deposit date:2014-07-25
Release date:2015-08-12
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structure and characterization of a high affinity C5a monoclonal antibody that blocks binding to C5aR1 and C5aR2 receptors.
MAbs, 10, 2018
3FZF
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CRYSTAL STRUCTURE OF HSC70/BAG1 IN COMPLEX WITH ATP
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, ADENOSINE-5'-TRIPHOSPHATE
Authors:Dokurno, P., Williamson, D.S., Murray, J.B., Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
3FZH
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CRYSTAL STRUCTURES OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECULE INHIBITORS
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Authors:Dokurno, P., Williamson, D.S., Murray, J.B., Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
3FZK
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CRYSTAL STRUCTURES OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECULE INHIBITORS
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Dokurno, P., Williamson, D.S., Murray, J.B., Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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