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1HOV
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BU of 1hov by Molmil
SOLUTION STRUCTURE OF A CATALYTIC DOMAIN OF MMP-2 COMPLEXED WITH SC-74020
Descriptor: CALCIUM ION, MATRIX METALLOPROTEINASE-2, N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE, ...
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:2022-02-23
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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BU of 1cx2 by Molmil
CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558
Descriptor: 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CYCLOOXYGENASE-2, ...
Authors:Kurumbail, R, Stallings, W.
Deposit date:1996-12-17
Release date:1997-12-24
Last modified:2023-08-09
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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BU of 6cox by Molmil
CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558 IN I222 SPACE GROUP
Descriptor: 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CYCLOOXYGENASE-2, ...
Authors:Kurumbail, R, Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
1PXX
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BU of 1pxx by Molmil
CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor: 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
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:2020-07-29
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
6V9C
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BU of 6v9c by Molmil
Crystal structure of FGFR4 kinase domain in complex with covalent inhibitor
Descriptor: Fibroblast growth factor receptor 4, N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide, SULFATE ION
Authors:Liu, J, Liu, H.
Deposit date:2019-12-13
Release date:2020-03-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Selective, Covalent FGFR4 Inhibitors with Antitumor Activity in Models of Hepatocellular Carcinoma.
Acs Med.Chem.Lett., 11, 2020
5COX
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BU of 5cox by Molmil
UNINHIBITED MOUSE CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CYCLOOXYGENASE-2, PROTOPORPHYRIN IX CONTAINING FE
Authors:Kurumbail, R, Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3KRY
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BU of 3kry by Molmil
Crystal structure of MMP-13 in complex with SC-78080
Descriptor: 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide, CALCIUM ION, Collagenase 3, ...
Authors:Kiefer, J.R, Williams, J.M, Becker, D.P.
Deposit date:2009-11-19
Release date:2010-10-06
Last modified:2024-02-21
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
4COX
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BU of 4cox by Molmil
CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, INDOMETHACIN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CYCLOOXYGENASE-2, INDOMETHACIN, ...
Authors:Kurumbail, R, Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3PGH
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BU of 3pgh by Molmil
CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A NON-SELECTIVE INHIBITOR, FLURBIPROFEN
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CYCLOOXYGENASE-2, FLURBIPROFEN, ...
Authors:Kurumbail, R, Stallings, W.
Deposit date:1996-12-18
Release date:1997-12-24
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents.
Nature, 384, 1996
3O2X
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BU of 3o2x by Molmil
MMP-13 in complex with selective tetrazole core inhibitor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Collagenase 3, ...
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
Last modified:2024-02-21
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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BU of 3pdc by Molmil
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:2023-09-06
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
2HIZ
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BU of 2hiz by Molmil
Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor
Descriptor: BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE, Beta-secretase 1, PHOSPHATE ION
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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BU of 2hm1 by Molmil
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
1CVU
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BU of 1cvu by Molmil
CRYSTAL STRUCTURE OF ARACHIDONIC ACID BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ARACHIDONIC ACID, ...
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:2021-11-03
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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BU of 1ddx by Molmil
CRYSTAL STRUCTURE OF A MIXTURE OF ARACHIDONIC ACID AND PROSTAGLANDIN BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2: PROSTAGLANDIN STRUCTURE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID, ...
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:2020-07-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural insights into the stereochemistry of the cyclooxygenase reaction.
Nature, 405, 2000

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