Author results

1HOV
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SOLUTION STRUCTURE OF A CATALYTIC DOMAIN OF MMP-2 COMPLEXED WITH SC-74020
Descriptor:MATRIX METALLOPROTEINASE-2, ZINC ION, CALCIUM ION, ...
Authors:Feng, Y., Likos, J.J., Zhu, L., Woodward, H., Munie, G., McDonald, J.J., Stevens, A.M., Howard, C.P., De Crescenzo, G.A., Welsch, D., Shieh, H.-S., Stallings, W.C.
Deposit date:2000-12-11
Release date:2001-12-12
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution structure and backbone dynamics of the catalytic domain of matrix metalloproteinase-2 complexed with a hydroxamic acid inhibitor
Biochim.Biophys.Acta, 1598, 2002
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
2HIZ
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CRYSTAL STRUCTURE OF HUMAN BETA-SECRETASE (BACE) IN THE PRESENCE OF AN INHIBITOR
Descriptor:Beta-secretase 1, PHOSPHATE ION, BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE
Authors:Benson, T.E., Prince, D.B., Tomasselli, A.G., Emmons, T.L., Paddock, D.J.
Deposit date:2006-06-29
Release date:2007-01-23
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design of potent inhibitors of human beta-secretase. Part 1.
Bioorg.Med.Chem.Lett., 17, 2007
2HM1
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CRYSTAL STRUCTURE OF HUMAN BETA-SECRETASE (BACE) IN THE PRESENCE OF AN INHIBITOR (2)
Descriptor:Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
Authors:Benson, T.E., Prince, D.B., Tomasselli, A.G., Emmons, T.L., Paddock, D.J.
Deposit date:2006-07-10
Release date:2007-01-23
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of potent inhibitors of human beta-secretase. Part 2.
Bioorg.Med.Chem.Lett., 17, 2007
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
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
3PDC
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CRYSTAL STRUCTURE OF HYDROLASE DOMAIN OF HUMAN SOLUBLE EPOXIDE HYDROLASE COMPLEXED WITH A BENZOXAZOLE INHIBITOR
Descriptor:Epoxide hydrolase 2, N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
Authors:Kurumbail, R.G., Williams, J.M.
Deposit date:2010-10-22
Release date:2011-04-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of potent inhibitors of soluble epoxide hydrolase by combinatorial library design and structure-based virtual screening.
J.Med.Chem., 54, 2011
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
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