6OA3
 
 | | 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
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6O9Y
 | | 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
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6OA0
 | | 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
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6O9X
 | | 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
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6OA1
 | | 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
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1Z6J
 | | 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
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1CVU
 | | 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
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3EZR
 | | 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
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3F5X
 | | 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
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3EZV
 | | 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
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1DDX
 | | 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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1CMV
 | | 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
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3HL7
 | | 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
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3HLL
 | | 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
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1EPS
 | | 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
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3HP2
 | | Crystal Structure of Human p38alpha complexed with a pyridinone compound | | Descriptor: | 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | 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: | 2024-02-21 | | 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
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3HP5
 | | Crystal Structure of Human p38alpha complexed with a pyrimidopyridazinone compound | | Descriptor: | 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, Mitogen-activated protein kinase 14 | | 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: | 2024-02-21 | | 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
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3KF7
 | | Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound | | Descriptor: | 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide, Mitogen-activated protein kinase 14 | | 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: | 2024-02-21 | | 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
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3UEK
 | | 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
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3UEL
 | | 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
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