8PT1
 
 | | ERK2 covelently bound to RU76 cyclohexenone based inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a precision-guided warhead scaffold.
Nat Commun, 15, 2024
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8PT3
 | | ERK2 covelently bound to RU77 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a precision-guided warhead scaffold.
Nat Commun, 15, 2024
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8PST
 | | ERK2 covelently bound to RU60 cyclohexenone based inhibitor | | Descriptor: | AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a precision-guided warhead scaffold.
Nat Commun, 15, 2024
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3PQY
 | | Crystal Structure of 6218 TCR in complex with the H2Db-PA224 | | Descriptor: | 10-mer peptide from RNA-directed RNA polymerase, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | Authors: | Gras, S, Guillonneau, C, Turner, S.J, Rossjohn, J. | | Deposit date: | 2010-11-28 | | Release date: | 2011-05-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.192 Å) | | Cite: | Structural basis for enabling T-cell receptor diversity within biased virus-specific CD8+ T-cell responses
Proc.Natl.Acad.Sci.USA, 108, 2011
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8PSR
 | | ERK2 covalently bound to SynthRevD-12-opt artificial peptide | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Gogl, G, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a precision-guided warhead scaffold.
Nat Commun, 15, 2024
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8PT0
 | | ERK2 covelently bound to RU75 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a precision-guided warhead scaffold.
Nat Commun, 15, 2024
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4XSH
 | | The complex structure of C3cer exoenzyme and GTP bound RhoA (NADH-bound state) | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, ... | | Authors: | Toda, A, Tsurumura, T, Yoshida, T, Tsuge, H. | | Deposit date: | 2015-01-22 | | Release date: | 2015-06-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rho GTPase Recognition by C3 Exoenzyme Based on C3-RhoA Complex Structure.
J.Biol.Chem., 290, 2015
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4XSG
 | | The complex structure of C3cer exoenzyme and GTP bound RhoA (NADH-free state) | | Descriptor: | 1,2-ETHANEDIOL, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, ADP-ribosyltransferase, ... | | Authors: | Toda, A, Tsurumura, T, Yoshida, T, Tsuge, H. | | Deposit date: | 2015-01-22 | | Release date: | 2015-06-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rho GTPase Recognition by C3 Exoenzyme Based on C3-RhoA Complex Structure.
J.Biol.Chem., 290, 2015
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8PT5
 | | ERK2 covelently bound to RU187 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a precision-guided warhead scaffold.
Nat Commun, 15, 2024
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8VX4
 | | Human OGG1 bound to a 35-bp DNA with an 8-oxoG in the middle | | Descriptor: | DNA (35-MER), N-glycosylase/DNA lyase | | Authors: | You, Q, Li, H. | | Deposit date: | 2024-02-03 | | Release date: | 2024-10-09 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Human 8-oxoguanine glycosylase OGG1 binds nucleosome at the dsDNA ends and the super-helical locations.
Commun Biol, 7, 2024
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6K1J
 | | Human nucleosome core particle with H2A.X variant | | Descriptor: | CHLORIDE ION, DNA (145-MER), Histone H2AX, ... | | Authors: | Sharma, D, De Falco, L, Davey, C.A. | | Deposit date: | 2019-05-10 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome.
Nat Commun, 10, 2019
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3HA8
 | | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b | | Descriptor: | Mitogen-activated protein kinase 14, N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide | | Authors: | Zhao, B, Clark, M.A. | | Deposit date: | 2009-05-01 | | Release date: | 2009-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Design, synthesis and selection of DNA-encoded small-molecule libraries.
Nat.Chem.Biol., 5, 2009
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6K1I
 | | Human nucleosome core particle with gammaH2A.X variant | | Descriptor: | CHLORIDE ION, DNA (147-MER), Histone H2AX, ... | | Authors: | Sharma, D, De Falco, L, Davey, C.A. | | Deposit date: | 2019-05-10 | | Release date: | 2020-01-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome.
Nat Commun, 10, 2019
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3VKX
 | | Structure of PCNA | | Descriptor: | 3,5,3'TRIIODOTHYRONINE, CHLORIDE ION, Proliferating cell nuclear antigen, ... | | Authors: | Hashimoto, H, Hishiki, A, Shimizu, T, Sato, M, Punchihewa, C, Connelly, M, Actis, M, Waddell, B, Pagala, V, Fujii, N. | | Deposit date: | 2011-11-26 | | Release date: | 2012-03-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification of small molecule proliferating cell nuclear antigen (PCNA) inhibitor that disrupts interactions with PIP-box proteins and inhibits DNA replication
J.Biol.Chem., 287, 2012
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6K1K
 | | Human nucleosome core particle with H2A.X S139E variant | | Descriptor: | CHLORIDE ION, DNA (145-MER), Histone H2AX, ... | | Authors: | Sharma, D, De Falco, L, Davey, C.A. | | Deposit date: | 2019-05-10 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome.
Nat Commun, 10, 2019
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4N4S
 | | A Double Mutant Rat Erk2 in Complex With a Pyrazolo[3,4-d]pyrimidine Inhibitor | | Descriptor: | 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Mitogen-activated protein kinase 1 | | Authors: | Hari, S.B, Maly, D.J, Merritt, E.A. | | Deposit date: | 2013-10-08 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformation-Selective ATP-Competitive Inhibitors Control Regulatory Interactions and Noncatalytic Functions of Mitogen-Activated Protein Kinases.
Chem.Biol., 21, 2014
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6WK1
 | | SETD3 in Complex with an Actin Peptide with His73 Replaced with Methionine | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Actin, ... | | Authors: | Dai, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-04-15 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Characterization of SETD3 methyltransferase-mediated protein methionine methylation.
J.Biol.Chem., 295, 2020
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3HEC
 | | P38 in complex with Imatinib | | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Namboodiri, H.V, Karpusas, M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Analysis of imatinib and sorafenib binding to p38alpha compared with c-Abl and b-Raf provides structural insights for understanding the selectivity of inhibitors targeting the DFG-out form of protein kinases.
Biochemistry, 49, 2010
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3HEG
 | | P38 in complex with Sorafenib | | Descriptor: | 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, Mitogen-activated protein kinase 14 | | Authors: | Namboodiri, H.V, Karpusas, M. | | Deposit date: | 2009-05-08 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Analysis of imatinib and sorafenib binding to p38alpha compared with c-Abl and b-Raf provides structural insights for understanding the selectivity of inhibitors targeting the DFG-out form of protein kinases.
Biochemistry, 49, 2010
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7NR3
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M. | | Deposit date: | 2021-03-02 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NQQ
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7NR9
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7NR5
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.766 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR8
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NQW
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | O'Reilly, M. | | Deposit date: | 2021-03-02 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.775 Å) | | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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