Author results

1Z6J
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CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF FACTOR VIIA/TISSUE FACTOR/PYRAZINONE INHIBITOR
Descriptor:Coagulation factor VII, Tissue factor, CALCIUM ION, ...
Authors:Schweitzer, B.A., Neumann, W.L., Rahman, H.K., Kusturin, C.L., Sample, K.R., Poda, G.I., Kurumbail, R.G., Stevens, A.M., Stegeman, R.A., Stallings, W.C.
Deposit date:2005-03-22
Release date:2005-05-03
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Bioorg.Med.Chem.Lett., 15, 2005
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
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
1CMV
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HUMAN CYTOMEGALOVIRUS PROTEASE
Descriptor:HUMAN CYTOMEGALOVIRUS PROTEASE
Authors:Shieh, H.-S., Kurumbail, R.G., Stevens, A.M., Stegeman, R.A., Sturman, E.J., Pak, J.Y., Wittwer, A.J., Palmier, M.O., Wiegand, R.C., Holwerda, B.C., Stallings, W.C.
Deposit date:1996-08-26
Release date:1997-09-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Three-dimensional structure of human cytomegalovirus protease.
Nature, 383, 1996
1EPS
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STRUCTURE AND TOPOLOGICAL SYMMETRY OF THE GLYPHOSPHATE 5-ENOL-PYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE: A DISTINCTIVE PROTEIN FOLD
Descriptor:5-ENOL-PYRUVYL-3-PHOSPHATE SYNTHASE
Authors:Stallings, W.C., Abdel-Meguid, S.S., Lim, L.W., Shieh, H.-S., Dayringer, H.E., Leimgruber, N.K., Stegeman, R.A., Anderson, K.S., Sikorski, J.A., Padgette, S.R., Kishore, G.M.
Deposit date:1991-04-05
Release date:1993-07-15
Last modified:2013-01-16
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure and topological symmetry of the glyphosate target 5-enolpyruvylshikimate-3-phosphate synthase: a distinctive protein fold.
Proc.Natl.Acad.Sci.USA, 88, 1991
3HL7
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH SD-0006
Descriptor:Mitogen-activated protein kinase 14, 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Kurumbail, R.G., Stegeman, R.A., Williams, J.M.
Deposit date:2009-05-26
Release date:2009-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
3HLL
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH PH-797804
Descriptor:Mitogen-activated protein kinase 14, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, ...
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-05-27
Release date:2009-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.
Biochemistry, 48, 2009
1CX2
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-17
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3PGH
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
4COX
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
5COX
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UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2)
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
6COX
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CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP
Descriptor:CYCLOOXYGENASE-2, N-ACETYL-D-GLUCOSAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Kurumbail, R., Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3UEK
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF RAT POLY (ADP-RIBOSE) GLYCOHYDROLASE
Descriptor:Poly(ADP-ribose) glycohydrolase
Authors:Kim, I.K., Kiefer, J.R., Stegemann, R.A., Classen, S., Tainer, J.A., Ellenberger, T.
Deposit date:2011-10-30
Release date:2012-05-23
Last modified:2012-07-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of mammalian poly(ADP-ribose) glycohydrolase reveals a flexible tyrosine clasp as a substrate-binding element.
Nat.Struct.Mol.Biol., 19, 2012
3UEL
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF RAT POLY (ADP-RIBOSE) GLYCOHYDROLASE BOUND TO ADP-HPD
Descriptor:Poly(ADP-ribose) glycohydrolase, 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE
Authors:Kim, I.K., Kiefer, J.R., Stegemann, R.A., Classen, S., Tainer, J.A., Ellenberger, T.
Deposit date:2011-10-30
Release date:2012-05-23
Last modified:2012-07-18
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of mammalian poly(ADP-ribose) glycohydrolase reveals a flexible tyrosine clasp as a substrate-binding element.
Nat.Struct.Mol.Biol., 19, 2012
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
3HP2
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIDINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3HP5
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A PYRIMIDOPYRIDAZINONE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Kurumbail, R.G.
Deposit date:2009-06-03
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3KF7
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CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A TRIAZOLOPYRIMIDINE COMPOUND
Descriptor:Mitogen-activated protein kinase 14, 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
Authors:Shieh, H.-S., Williams, J.M., Stegeman, R.A., Xing, L., Jerome, K.D.
Deposit date:2009-10-27
Release date:2009-12-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition.
Bioorg.Med.Chem.Lett., 20, 2010
6C6Q
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CRYSTAL STRUCTURE OF THE MURINE NOROVIRUS VP1 P DOMAIN IN COMPLEX WITH THE CD300LF RECEPTOR
Descriptor:Capsid protein VP1, CMRF35-like molecule 1, 1,2-ETHANEDIOL, ...
Authors:Nelson, C.A., Fremont, D.H.
Deposit date:2018-01-19
Release date:2018-09-12
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for murine norovirus engagement of bile acids and the CD300lf receptor.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6C74
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CRYSTAL STRUCTURE OF MURINE CD300LF IN COMPLEX WITH PHOSPHOCHOLINE
Descriptor:CMRF35-like molecule-1, PHOSPHOCHOLINE, CALCIUM ION
Authors:Nelson, C.A., Fremont, D.H.
Deposit date:2018-01-19
Release date:2018-09-12
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.358 Å)
Cite:Structural basis for murine norovirus engagement of bile acids and the CD300lf receptor.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6CRJ
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MOUSE NOROVIRUS MODEL USING THE CRYSTAL STRUCTURE OF MNV P DOMAIN AND THE NORWALKVIRUS SHELL DOMAIN
Descriptor:Norwalk virus, MNV-1 capsid protein chimera
Authors:Smith, T.J.
Deposit date:2018-03-19
Release date:2018-04-04
Last modified:2018-10-03
Method:ELECTRON MICROSCOPY (8 Å)
Cite:Structural basis for murine norovirus engagement of bile acids and the CD300lf receptor.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6E47
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CRYSTAL STRUCTURE OF THE MURINE NOROVIRUS VP1 P DOMAIN IN COMPLEX WITH THE CD300LF RECEPTOR AND GLYCOCHENODEOXYCHOLIC ACID
Descriptor:VP1 P domain, CMRF35-like molecule 1, MAGNESIUM ION, ...
Authors:Nelson, C.A., Fremont, D.H.
Deposit date:2018-07-16
Release date:2018-09-12
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural basis for murine norovirus engagement of bile acids and the CD300lf receptor.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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