Author results

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
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
2WI1
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI2
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, DIMETHYL SULFOXIDE, 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI3
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP 90-ALPHA, MAGNESIUM ION, ...
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI4
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP 90-ALPHA, 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI5
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI6
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI7
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
5AMN
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THE DISCOVERY OF 2-SUBSTITUTED PHENOL QUINAZOLINES AS POTENT AND SELECTIVE RET KINASE INHIBITORS
Descriptor:PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET, 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, FORMIC ACID
Authors:Newton, R., Bowler, K., Burns, E.M., Chapman, P., Fairweather, E., Fritzl, S., Goldberg, K., Hamilton, N.M., Holt, S.V., Hopkins, G.V., Jones, S.D., Jordan, A.M., Lyons, A., McDonald, N.Q., Maguire, L.A., Mould, D.P., Purkiss, A.G., Small, H.F., Stowell, A., Thomson, G.J., Waddell, I.D., Waszkowycz, B., Watson, A.J., Ogilvie, D.J.
Deposit date:2015-03-11
Release date:2016-02-17
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:The discovery of 2-substituted phenol quinazolines as potent RET kinase inhibitors with improved KDR selectivity.
Eur J Med Chem, 112, 2016
6I82
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CRYSTAL STRUCTURE OF PARTIALLY PHOSPHORYLATED RET V804M TYROSINE KINASE DOMAIN COMPLEXED WITH PDD00018412
Descriptor:Proto-oncogene tyrosine-protein kinase receptor Ret, ~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine, 1,2-ETHANEDIOL, ...
Authors:Burschowsky, D., Seewooruthun, C., Bayliss, R., Carr, M.D., Echalier, A., Jordan, A.M.
Deposit date:2018-11-19
Release date:2020-03-11
Last modified:2020-04-22
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase.
Acs Med.Chem.Lett., 11, 2020
6I83
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CRYSTAL STRUCTURE OF PHOSPHORYLATED RET V804M TYROSINE KINASE DOMAIN COMPLEXED WITH PDD00018366
Descriptor:Proto-oncogene tyrosine-protein kinase receptor Ret, 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide, FORMIC ACID
Authors:Burschowsky, D., Seewooruthun, C., Bayliss, R., Carr, M.D., Echalier, A., Jordan, A.M.
Deposit date:2018-11-19
Release date:2020-03-11
Last modified:2020-04-22
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase.
Acs Med.Chem.Lett., 11, 2020
6QFI
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STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH BIM BH3 PEPTIDE
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, Bcl-2-like protein 11, ZINC ION
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QFM
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STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH PUMA BH3 PEPTIDE
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, Bcl-2-binding component 3, ZINC ION, ...
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QFQ
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STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH INDOLE ACID INHIBITOR
Descriptor:Induced myeloid leukemia cell differentiation protein Mcl-1, 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QG8
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STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH PUMA BH3 PEPTIDE
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, Bcl-2-binding component 3
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-10
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGD
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STRUCTURE OF HUMAN MCL-1 IN COMPLEX WITH THIENOPYRIMIDINE INHIBITOR
Descriptor:Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid, ...
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGG
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STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH ANALOGUE OF ABT-737
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGH
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STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH ABT-263
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGJ
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STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH FRAGMENT/ABT-263 HYBRID
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
6QGK
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STRUCTURE OF HUMAN BCL-2 IN COMPLEX WITH THIQ-PHENYL PYRAZOLE COMPOUND
Descriptor:Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION
Authors:Dokurno, P., Murray, J., Davidson, J., Chen, I., Davis, B., Graham, C.J., Harris, R., Jordan, A.M., Matassova, N., Pedder, C., Ray, S., Roughley, S., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D.S., Casara, P., Le Diguarher, T., Hickman, J., Stark, J., Kotschy, A., Geneste, O., Hubbard, R.E.
Deposit date:2019-01-11
Release date:2019-06-12
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
5J3P
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN TYROSYL DNA PHOSPHODIESTERASE 2
Descriptor:Tyrosyl-DNA phosphodiesterase 2, MAGNESIUM ION, GLYCEROL
Authors:Hornyak, P., Pearl, L.H., Caldecott, K.W., Oliver, A.W.
Deposit date:2016-03-31
Release date:2016-05-04
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
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167518
PDB entries from 2020-08-12