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6O9X
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BU of 6o9x by Molmil
Structure of human PARG complexed with JA2-4
Descriptor: 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one, Poly(ADP-ribose) glycohydrolase
Authors:Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A.
Deposit date:2019-03-15
Release date:2019-12-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
6OA1
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BU of 6oa1 by Molmil
Structure of human PARG complexed with JA2120
Descriptor: 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase
Authors:Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A.
Deposit date:2019-03-15
Release date:2019-12-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
6OA3
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BU of 6oa3 by Molmil
Structure of human PARG complexed with JA2131
Descriptor: (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one, Poly(ADP-ribose) glycohydrolase
Authors:Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A.
Deposit date:2019-03-15
Release date:2019-12-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
6O9Y
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BU of 6o9y by Molmil
Structure of human PARG complexed with JA2-8
Descriptor: 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase
Authors:Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A.
Deposit date:2019-03-15
Release date:2019-12-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
6OA0
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BU of 6oa0 by Molmil
Structure of human PARG complexed with JA2-9
Descriptor: 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid, Poly(ADP-ribose) glycohydrolase
Authors:Stegeman, R.A, Jones, D.E, Ellenberger, T, Kim, I.K, Tainer, J.A.
Deposit date:2019-03-15
Release date:2019-12-25
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Nat Commun, 10, 2019
1Z6J
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BU of 1z6j by Molmil
Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor
Descriptor: 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE, CALCIUM ION, Coagulation factor VII, ...
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
3EZR
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BU of 3ezr by Molmil
CDK-2 with indazole inhibitor 17 bound at its active site
Descriptor: 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2
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:2023-12-27
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
3F5X
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BU of 3f5x by Molmil
CDK-2-Cyclin complex with indazole inhibitor 9 bound at its active site
Descriptor: 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2, Cyclin-A2, ...
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:2023-12-27
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
3EZV
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BU of 3ezv by Molmil
CDK-2 with indazole inhibitor 9 bound at its active site
Descriptor: 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline, Cell division protein kinase 2
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:2023-12-27
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
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
3HL7
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BU of 3hl7 by Molmil
Crystal Structure of Human p38alpha complexed with SD-0006
Descriptor: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol, Mitogen-activated protein kinase 14
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:2024-02-21
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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BU of 3hll by Molmil
Crystal Structure of Human p38alpha complexed with PH-797804
Descriptor: 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide, HYPOPHOSPHITE, ...
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
1CMV
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BU of 1cmv by Molmil
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:2024-02-07
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Three-dimensional structure of human cytomegalovirus protease.
Nature, 383, 1996
1EPS
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BU of 1eps by Molmil
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:2024-02-07
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
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
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
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
3UEK
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BU of 3uek by Molmil
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:2024-02-28
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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BU of 3uel by Molmil
Crystal structure of the catalytic domain of rat poly (ADP-ribose) glycohydrolase bound to ADP-HPD
Descriptor: 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE, 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:2024-02-28
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
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
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
6C74
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BU of 6c74 by Molmil
Crystal Structure of Murine CD300lf in complex with phosphocholine
Descriptor: CALCIUM ION, CMRF35-like molecule-1, PHOSPHOCHOLINE
Authors:Nelson, C.A, Fremont, D.H.
Deposit date:2018-01-19
Release date:2018-09-12
Last modified:2023-10-04
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
6C6Q
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BU of 6c6q by Molmil
Crystal Structure of the Murine Norovirus VP1 P Domain in complex with the CD300lf Receptor
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, CMRF35-like molecule 1, ...
Authors:Nelson, C.A, Fremont, D.H.
Deposit date:2018-01-19
Release date:2018-09-12
Last modified:2023-10-04
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

 

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