Author results

1XWL
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BACILLUS STEAROTHERMOPHILUS (NEWLY IDENTIFIED STRAIN AS YET UNNAMED) DNA POLYMERASE FRAGMENT
Descriptor:DNA POLYMERASE I, SULFATE ION
Authors:Kiefer, J.R., Mao, C., Beese, L.S.
Deposit date:1998-07-22
Release date:1999-01-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of a thermostable Bacillus DNA polymerase I large fragment at 2.1 A resolution.
Structure, 5, 1997
2BDP
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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
3BDP
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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
4BDP
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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
1CVU
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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
1DDX
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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
1PXX
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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
3LN0
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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
3LN1
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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
3EZR
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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
3EZV
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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
3F5X
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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
3KRY
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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
3KXO
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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
3O2X
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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
4WPF
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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
5CEH
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STRUCTURE OF HISTONE LYSINE DEMETHYLASE KDM5A IN COMPLEX WITH SELECTIVE INHIBITOR
Descriptor:Lysine-specific demethylase 5A, Unknown Peptide, NICKEL (II) ION, ...
Authors:Kiefer, J.R., Vinogradova, M.
Deposit date:2015-07-06
Release date:2016-05-18
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:An inhibitor of KDM5 demethylases reduces survival of drug-tolerant cancer cells.
Nat.Chem.Biol., 12, 2016
5CEI
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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
5HVY
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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
5K4L
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CRYSTAL STRUCTURE OF KDM5A IN COMPLEX WITH A NAPHTHYRIDONE INHIBITOR
Descriptor:Lysine-specific demethylase 5A, Unknown Peptide, NICKEL (II) ION, ...
Authors:Kiefer, J.R., Vinogradova, M.V.
Deposit date:2016-05-20
Release date:2016-08-10
Last modified:2016-09-07
Method:X-RAY DIFFRACTION (3.179 Å)
Cite:Design and evaluation of 1,7-naphthyridones as novel KDM5 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5V9P
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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
5V9T
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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
6BIK
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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
6BKE
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BTK COMPLEX WITH COMPOUND 10
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
Authors:Kiefer, J.R., Eigenbrot, C., Yu, C.L., Wang, G.X.
Deposit date:2017-11-08
Release date:2018-11-07
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BKH
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BTK COMPLEX WITH COMPOUND 11
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide
Authors:Kiefer, J.R., Eigenbrot, C., Yu, C.L.
Deposit date:2017-11-08
Release date:2018-11-07
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.792 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019