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1B8Y
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X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY
Descriptor:PROTEIN (STROMELYSIN-1), ZINC ION, CALCIUM ION, ...
Authors:Pavlovsky, A.G., Williams, M.G., Ye, Q.-Z., Ortwine, D.F., Purchase II, C.F., White, A.D., Dhanaraj, V., Roth, B.D., Johnson, L.L., Hupe, D., Humblet, C., Blundell, T.L.
Deposit date:1999-02-03
Release date:1999-08-31
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Protein Sci., 8, 1999
1CAQ
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X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY
Descriptor:PROTEIN (STROMELYSIN-1), ZINC ION, CALCIUM ION, ...
Authors:Pavlovsky, A.G., Williams, M.G., Ye, Q.-Z., Ortwine, D.F., Purchase II, C.F., White, A.D., Dhanaraj, V., Roth, B.D., Johnson, L.L., Hupe, D., Humblet, C., Blundell, T.L.
Deposit date:1999-02-23
Release date:1999-07-07
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Protein Sci., 8, 1999
1CIZ
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X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY
Descriptor:PROTEIN (STROMELYSIN-1), ZINC ION, CALCIUM ION, ...
Authors:Pavlovsky, A.G., Williams, M.G., Ye, Q.-Z., Ortwine, D.F., Purchase II, C.F., White, A.D., Dhanaraj, V., Roth, B.D., Johnson, L.L., Hupe, D., Humblet, C., Blundell, T.L.
Deposit date:1999-04-06
Release date:1999-09-01
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Protein Sci., 8, 1999
1QIA
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CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN
Descriptor:STROMELYSIN-1, ZINC ION, CALCIUM ION
Authors:Williams, M.G., Ye, Q.-Z., Molina, F., Johnson, L.L., Ortwine, D.F., Pavlovsky, A.G., Rubin, J.R., Skeean, R.W., White, A.D., Blundell, T.L., Humblet, C., Hupe, D.J., Dhanaraj, V.
Deposit date:1999-06-11
Release date:2003-02-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity
Protein Sci., 8, 1999
1QIB
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CRYSTAL STRUCTURE OF GELATINASE A CATALYTIC DOMAIN
Descriptor:72 kDa type IV collagenase, ZINC ION, CALCIUM ION
Authors:Dhanaraj, V., Williams, M.G., Ye, Q.-Z., Molina, F., Johnson, L.L., Ortwine, D.F., Pavlovsky, A., Rubin, J.R., Skeean, R.W., White, A.D., Humblet, C., Hupe, D.J., Blundell, T.L.
Deposit date:1999-06-11
Release date:1999-11-19
Last modified:2017-05-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:X-ray structure of gelatinase A catalytic domain complexed with a hydroxamate inhibitor
Croatica Chemica Acta, 72, 1999
1QIC
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CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN
Descriptor:PROTEIN (STROMELYSIN-1), ZINC ION, CALCIUM ION
Authors:Williams, M.G., Ye, Q.-Z., Molina, F., Johnson, L.L., Ortwine, D.F., Pavlovsky, A.G., Rubin, J.R., Skeean, R.W., White, A.D., Blundell, T.L., Humblet, C., Hupe, D.J., Dhanaraj, V.
Deposit date:1999-06-11
Release date:2003-02-11
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity
Protein Sci., 8, 1999
2OZR
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MMP13 CATALYTIC DOMAIN COMPLEXED WITH 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Johnson, A.R., Pavlovsky, A.G., Ortwine, D.F., Prior, F., Man, C.-F., Bornemeier, D.A., Banotai, C.A., Mueller, W.T., McConnell, P., Yan, C.H., Baragi, V., Lesch, C., Roark, W.H., Lie, J.J., Fasquelle, V., Wilson, M., Robertson, D., Datta, K., Guzman, R., Han, H.-K., Dyer, R.D.
Deposit date:2007-02-27
Release date:2007-07-24
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.
J.Biol.Chem., 282, 2007
6DF6
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CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH RECEPTOR DEGRADER 16AB
Descriptor:Estrogen receptor, (8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol, GLYCEROL
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Zhang, B., Ortwine, D.F., Nettles, K.W., Nwachukwu, J.C.
Deposit date:2018-05-14
Release date:2019-02-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
6DFN
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CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH RECEPTOR DEGRADER 16AA
Descriptor:Estrogen receptor, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, NICKEL (II) ION, ...
Authors:Kiefer, J.R., Vinogradova, M., Liang, J., Zhang, B., Ortwine, D.F., Nettles, K.W., Nwachukwu, J.C.
Deposit date:2018-05-15
Release date:2019-02-20
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha.
Bioorg. Med. Chem. Lett., 29, 2019
2IN6
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WEE1 KINASE COMPLEX WITH INHIBITOR PD311839
Descriptor:Wee1-like protein kinase, 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
Authors:Squire, C.J., Dickson, J.M., Ivanovic, I., Baker, E.N.
Deposit date:2006-10-05
Release date:2007-09-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.
Eur.J.Med.Chem., 43, 2008
2IO6
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WEE1 KINASE COMPLEXED WITH INHIBITOR PD330961
Descriptor:Wee1-like protein kinase, 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
Authors:Squire, C.J., Dickson, J.M., Ivanovic, I., Baker, E.N.
Deposit date:2006-10-10
Release date:2007-09-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.
Eur.J.Med.Chem., 43, 2008
2OW9
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CRYSTAL STRUCTURE ANALYSIS OF THE MMP13 CATALYTIC DOMAIN IN COMPLEX WITH SPECIFIC INHIBITOR
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Pavlovsky, A.G.
Deposit date:2007-02-15
Release date:2007-02-27
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.
J.Biol.Chem., 282, 2007
2P55
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE, ...
Authors:Ohren, J.F., Pavlovsky, A.G.
Deposit date:2007-03-14
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:4-anilino-5-carboxamido-2-pyridone derivatives as noncompetitive inhibitors of mitogen-activated protein kinase kinase.
J.Med.Chem., 50, 2007
4LXZ
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STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH SAHA (VORINOSTAT)
Descriptor:Histone deacetylase 2, ZINC ION, CALCIUM ION, ...
Authors:Fong, R., Lupardus, P.J.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability.
J.Biol.Chem., 288, 2013
4LY1
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STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH INHIBITOR 4-(ACETYLAMINO)-N-[2-AMINO-5-(THIOPHEN-2-YL)PHENYL]BENZAMIDE
Descriptor:Histone deacetylase 2, ZINC ION, CALCIUM ION, ...
Authors:Fong, R., Lupardus, P.J.
Deposit date:2013-07-30
Release date:2013-08-21
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Histone Deacetylase (HDAC) Inhibitor Kinetic Rate Constants Correlate with Cellular Histone Acetylation but Not Transcription and Cell Viability.
J.Biol.Chem., 288, 2013
4MF0
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ITK KINASE DOMAIN IN COMPLEX WITH BENZOTHIAZOLE INHIBITOR COMPOUND 12A (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(PYRIDIN-3-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE (12A)
Descriptor:Tyrosine-protein kinase ITK/TSK, (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
Authors:Eigenbrot, C., Shia, S.
Deposit date:2013-08-27
Release date:2013-11-13
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
4MF1
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ITK KINASE DOMAIN IN COMPLEX WITH BENZOTHIAZOLE INHIBITOR 12B (1S,2S)-2-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-N-[6-(1H-PYRAZOL-4-YL)-1,3-BENZOTHIAZOL-2-YL]CYCLOPROPANECARBOXAMIDE
Descriptor:Tyrosine-protein kinase ITK/TSK, (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
Authors:Eigenbrot, C., Shia, S.
Deposit date:2013-08-27
Release date:2013-11-13
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.113 Å)
Cite:Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).
Bioorg.Med.Chem.Lett., 23, 2013
4OTF
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CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF BRUTON'S TYROSINE KINASE WITH GDC0834
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Authors:Hymowitz, S.G., Maurer, B.
Deposit date:2014-02-13
Release date:2015-01-28
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Potent and selective Bruton's tyrosine kinase inhibitors: Discovery of GDC-0834.
Bioorg.Med.Chem.Lett., 25, 2015
4PP9
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ITK KINASE DOMAIN WITH COMPOUND 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE)
Descriptor:Tyrosine-protein kinase ITK/TSK, SULFATE ION, N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
Authors:Eigenbrot, C., Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPA
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ITK KINASE DOMAIN WITH COMPOUND 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor:Tyrosine-protein kinase ITK/TSK, N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Authors:Eigenbrot, C., Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPB
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ITK KINASE DOMAIN WITH COMPOUND 28 (N-{1-[(1S)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor:Tyrosine-protein kinase ITK/TSK, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Authors:Eigenbrot, C., Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPC
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ITK KINASE DOMAIN WITH COMPOUND 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor:Tyrosine-protein kinase ITK/TSK, N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Authors:Eigenbrot, C., Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PQN
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ITK KINASE DOMAIN WITH COMPOUND GNE-9822
Descriptor:Tyrosine-protein kinase ITK/TSK, N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE
Authors:McEwan, P.A., Barker, J.J., Eigenbrot, C.
Deposit date:2014-03-03
Release date:2014-07-02
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
4PRJ
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AURORA A KINASE DOMAIN WITH COMPOUND 2 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor:Aurora kinase A, N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Authors:Ultsch, M., Eigenbrot, C.
Deposit date:2014-03-05
Release date:2014-07-02
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
4QD6
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ITK KINASE DOMAIN IN COMPLEX WITH INHIBITOR COMPOUND
Descriptor:Tyrosine-protein kinase ITK/TSK, trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
Authors:McEwan, P.A., Barker, J.J., Eigenbrot, C.
Deposit date:2014-05-13
Release date:2015-01-14
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).
Bioorg.Med.Chem.Lett., 24, 2014
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