1XWL | |
2BDP | | CRYSTAL STRUCTURE OF BACILLUS DNA POLYMERASE I FRAGMENT COMPLEXED TO 9 BASE PAIRS OF DUPLEX DNA | | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*GP*C)-3'), DNA (5'-D(P*AP*GP*CP*AP*TP*CP*AP*TP*GP*C)-3'), PROTEIN (DNA POLYMERASE I), ... | | Authors: | Kiefer, J.R., Mao, C., Beese, L.S. | | Deposit date: | 1997-11-17 | | Release date: | 1999-01-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal.
Nature, 391, 1998
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3BDP | | DNA POLYMERASE I/DNA COMPLEX | | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*GP*AP*TP*GP*CP*2DT)-3'), DNA (5'-D(*AP*GP*CP*AP*TP*CP*AP*TP*GP*C)-3'), PROTEIN (DNA POLYMERASE I), ... | | Authors: | Kiefer, J.R., Mao, C., Beese, L.S. | | Deposit date: | 1997-11-17 | | Release date: | 1999-01-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal.
Nature, 391, 1998
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4BDP | | CRYSTAL STRUCTURE OF BACILLUS DNA POLYMERASE I FRAGMENT COMPLEXED TO 11 BASE PAIRS OF DUPLEX DNA AFTER ADDITION OF TWO DATP RESIDUES | | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*AP*TP*GP*CP*AP*A)-3'), DNA (5'-D(*TP*AP*TP*TP*GP*CP*AP*TP*GP*AP*TP*GP*C)-3'), PROTEIN (DNA POLYMERASE I), ... | | Authors: | Kiefer, J.R., Mao, C., Beese, L.S. | | Deposit date: | 1997-11-17 | | Release date: | 1999-01-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal.
Nature, 391, 1998
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1CVU | | CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | | Descriptor: | PROSTAGLANDIN H2 SYNTHASE-2, PROTEIN (9-MER), N-ACETYL-D-GLUCOSAMINE, ... | | Authors: | Kiefer, J.R., Pawlitz, J.L., Moreland, K.T., Stegeman, R.A., Gierse, J.K., Stevens, A.M., Goodwin, D.C., Rowlinson, S.W., Marnett, L.J., Stallings, W.C., Kurumbail, R.G. | | Deposit date: | 1999-08-24 | | Release date: | 2000-05-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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1DDX | | CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE | | Descriptor: | PROTEIN (PROSTAGLANDIN H2 SYNTHASE-2), N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ... | | Authors: | Kiefer, J.R., Pawlitz, J.L., Moreland, K.T., Stegeman, R.A., Gierse, J.K., Stevens, A.M., Goodwin, D.C., Rowlinson, S.W., Marnett, L.J., Stallings, W.C., Kurumbail, R.G. | | Deposit date: | 1999-11-11 | | Release date: | 2000-05-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000
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1PXX | | CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2 | | Descriptor: | Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, B-OCTYLGLUCOSIDE, ... | | Authors: | Kiefer, J.R., Rowlinson, S.W., Prusakiewicz, J.J., Pawlitz, J.L., Kozak, K.R., Kalgutkar, A.S., Stallings, W.C., Marnett, L.J., Kurumbail, R.G. | | Deposit date: | 2003-07-07 | | Release date: | 2003-09-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.
J.Biol.Chem., 278, 2003
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6PFM | | CRYSTAL STRUCTURE OF GDC-0927 BOUND TO ESTROGEN RECEPTOR ALPHA | | Descriptor: | Estrogen receptor, (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol | | Authors: | Kiefer, J.R., Vinogradova, M., Liang, J., Zhang, B., Wang, X., Zbieg, J.R., Labadie, S.S., Li, J., Ray, N.C., Ortwine, D. | | Deposit date: | 2019-06-21 | | Release date: | 2019-07-17 | | Last modified: | 2019-08-28 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
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3LN0 | | STRUCTURE OF COMPOUND 5C-S BOUND AT THE ACTIVE SITE OF COX-2 | | Descriptor: | Prostaglandin G/H synthase 2, PROTOPORPHYRIN IX CONTAINING FE, N-ACETYL-D-GLUCOSAMINE, ... | | Authors: | Kiefer, J.R., Kurumbail, R.G., Stallings, W.C., Pawlitz, J.L. | | Deposit date: | 2010-02-01 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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3LN1 | | STRUCTURE OF CELECOXIB BOUND AT THE COX-2 ACTIVE SITE | | Descriptor: | Prostaglandin G/H synthase 2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Kiefer, J.R., Kurumbail, R.G., Stallings, W.C., Pawlitz, J.L. | | Deposit date: | 2010-02-01 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.
Bioorg.Med.Chem.Lett., 20, 2010
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6PET | | CRYSTAL STRUCTURE OF 8-HYDROXYCHROMENE COMPOUND 30 BOUND TO ESTROGEN RECEPTOR ALPHA | | Descriptor: | Estrogen receptor, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol, ... | | Authors: | Kiefer, J.R., Vinogradova, M., Liang, J., Wang, X., Zbieg, J., Labadie, S.S., Zhang, B., Li, J., Liang, W. | | Deposit date: | 2019-06-20 | | Release date: | 2019-07-17 | | Last modified: | 2019-08-28 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Bioorg.Med.Chem.Lett., 29, 2019
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3EZR | | CDK-2 WITH INDAZOLE INHIBITOR 17 BOUND AT ITS ACTIVE SITE | | Descriptor: | Cell division protein kinase 2, 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline | | Authors: | Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X. | | Deposit date: | 2008-10-23 | | Release date: | 2009-02-03 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
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3EZV | | CDK-2 WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE | | Descriptor: | Cell division protein kinase 2, 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline | | Authors: | Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X. | | Deposit date: | 2008-10-23 | | Release date: | 2009-02-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor
Bioorg.Med.Chem.Lett., 19, 2009
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3F5X | | CDK-2-CYCLIN COMPLEX WITH INDAZOLE INHIBITOR 9 BOUND AT ITS ACTIVE SITE | | Descriptor: | Cell division protein kinase 2, Cyclin-A2, GLYCEROL, ... | | Authors: | Kiefer, J.R., Day, J.E., Caspers, N.L., Mathis, K.J., Kretzmer, K.K., Weinberg, R.A., Reitz, B.A., Stegeman, R.A., Trujillo, J.I., Huang, W., Thorarensen, A., Xing, L., Wrightstone, A., Christine, L., Compton, R., Li, X. | | Deposit date: | 2008-11-04 | | Release date: | 2009-02-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor.
Bioorg.Med.Chem.Lett., 19, 2009
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3KRY | | CRYSTAL STRUCTURE OF MMP-13 IN COMPLEX WITH SC-78080 | | Descriptor: | Collagenase 3, ZINC ION, CALCIUM ION, ... | | Authors: | Kiefer, J.R., Williams, J.M., Becker, D.P. | | Deposit date: | 2009-11-19 | | Release date: | 2010-10-06 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Orally-active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease
J.Med.Chem., 53, 2010
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3KXO | | AN ORALLY ACTIVE INHIBITOR BOUND AT THE ACTIVE SITE OF HPGDS | | Descriptor: | Glutathione-requiring prostaglandin D synthase, GLUTATHIONE, 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide, ... | | Authors: | Kiefer, J.R., Day, J.E., Thorarensen, A. | | Deposit date: | 2009-12-03 | | Release date: | 2010-09-01 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase
TO BE PUBLISHED
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3O2X | | MMP-13 IN COMPLEX WITH SELECTIVE TETRAZOLE CORE INHIBITOR | | Descriptor: | Collagenase 3, N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide, ZINC ION, ... | | Authors: | Kiefer, J.R., Barta, T.E., Becker, D.P., Mathis, K.J., Williams, J. | | Deposit date: | 2010-07-22 | | Release date: | 2011-08-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | MMP-13 in complex with selective tetrazole core inhibitor
To be Published
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4WPF | | CRYSTAL STRUCTURE OF RORC IN COMPLEX WITH A PHENYL SULFONAMIDE AGONIST | | Descriptor: | Nuclear receptor ROR-gamma, RHKILHRLLQEGSPS, N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide | | Authors: | Kiefer, J.R., Wallweber, H.A., de Leon Boenig, G., Hymowitz, S.G. | | Deposit date: | 2014-10-18 | | Release date: | 2015-01-14 | | Last modified: | 2015-04-15 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Minor Structural Change to Tertiary Sulfonamide RORc Ligands Led to Opposite Mechanisms of Action.
Acs Med.Chem.Lett., 6, 2015
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5CEH | |
5CEI | | CRYSTAL STRUCTURE OF CDK8:CYCLIN C COMPLEX WITH COMPOUND 22 | | Descriptor: | Cyclin-dependent kinase 8, Cyclin-C, 1,2-ETHANEDIOL, ... | | Authors: | Kiefer, J.R., Schneider, E.V., Maskos, K., Koehler, M.F.T. | | Deposit date: | 2015-07-06 | | Release date: | 2016-02-10 | | Last modified: | 2016-05-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Development of a Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells.
Acs Med.Chem.Lett., 7, 2016
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5HVY | | CDK8/CYCC IN COMPLEX WITH COMPOUND 20 | | Descriptor: | Cyclin-dependent kinase 8, Cyclin-C, N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea, ... | | Authors: | Kiefer, J.R., Schneider, E.V., Maskos, K., Bergeron, P., Koehler, M. | | Deposit date: | 2016-01-28 | | Release date: | 2016-04-20 | | Last modified: | 2016-07-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Design and Development of a Series of Potent and Selective Type II Inhibitors of CDK8.
Acs Med.Chem.Lett., 7, 2016
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5K4L | |
5V9P | | CRYSTAL STRUCTURE OF PYRROLIDINE AMIDE INHIBITOR [(3S)-3-(4-BROMO-1H-PYRAZOL-1-YL)PYRROLIDIN-1-YL][3-(PROPAN-2-YL)-1H-PYRAZOL-5-YL]METHANONE (COMPOUND 35) IN COMPLEX WITH KDM5A | | Descriptor: | Lysine-specific demethylase 5A, NICKEL (II) ION, ZINC ION, ... | | Authors: | Kiefer, J.R., Liang, J., Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5V9T | | CRYSTAL STRUCTURE OF SELECTIVE PYRROLIDINE AMIDE KDM5A INHIBITOR N-{(3R)-1-[3-(PROPAN-2-YL)-1H-PYRAZOLE-5-CARBONYL]PYRROLIDIN-3-YL}CYCLOPROPANECARBOXAMIDE (COMPOUND 48) | | Descriptor: | Lysine-specific demethylase 5A, NICKEL (II) ION, ZINC ION, ... | | Authors: | Kiefer, J.R., Liang, J., Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2017-06-14 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6BIK | | BTK COMPLEX WITH COMPOUND 7 | | Descriptor: | Tyrosine-protein kinase BTK, SULFATE ION, 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, ... | | Authors: | Kiefer, J.R., Eigenbrot, C., Yu, C.L. | | Deposit date: | 2017-11-02 | | Release date: | 2018-11-07 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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