Database of articles cited by EMDB/PDB/SASBDB data

Keywords
Structure methods	All X-ray diffraction NMR electron microscopy small angle scattering neutron diffraction fiber diffraction powder diffraction infrared spectroscopy EPR fluorescence transfer theoretical model Hybrid
Author
Journal
IF	>30 >20 >10 >5 all

Title	X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
Journal, issue, pages	J. Med. Chem., Vol. 65, Page 12319-12333, Year 2022
Publish date	Aug 8, 2022 (structure data deposition date)
Authors	St Denis, J.D. / Chessari, G. / Cleasby, A. / Cons, B.D. / Cowan, S. / Dalton, S.E. / East, C. / Murray, C.W. / O'Reilly, M. / Peakman, T. ...St Denis, J.D. / Chessari, G. / Cleasby, A. / Cons, B.D. / Cowan, S. / Dalton, S.E. / East, C. / Murray, C.W. / O'Reilly, M. / Peakman, T. / Rapti, M. / Stow, J.L.
External links	J. Med. Chem. / PubMed:36101934
Methods	X-ray diffraction
Resolution	1.12 - 1.825 Å
Structure data	PDB-8ao2: Specific covalent inhibitor (3) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.796 Å PDB-8ao3: Specific covalent inhibitor of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.778 Å PDB-8ao4: Specific covalent inhibitor (5) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.825 Å PDB-8ao5: Specific covalent inhibitor (6) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.595 Å PDB-8ao6: electrophilic inhibitor (7) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.811 Å PDB-8ao7: Specific covalent inhibitor (8) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.61 Å PDB-8ao8: Specific covalent inhibitor(9) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.697 Å PDB-8ao9: Specific covalent inhibitor(10) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.624 Å PDB-8aoa: Covalent and non-covalent inhibitor of ERK2 (two sites) Method: X-RAY DIFFRACTION / Resolution: 1.62 Å PDB-8aob: Specific covalent inhibitor(12) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.623 Å PDB-8aoc: Specific covalent inhibitor of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.62 Å PDB-8aod: Specific covalent inhibitor(14) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.62 Å PDB-8aoe: Specific covalent inhibitor(15) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.687 Å PDB-8aof: Specific covalent inhibitor(16) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.615 Å PDB-8aog: Non-specific covalent inhibitor(17) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.603 Å PDB-8aoh: Specific covalent inhibitor(18) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.6 Å PDB-8aoi: Specific covalent inhibitor(19) of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.602 Å PDB-8aoj: Specific covalent inhibitor of ERK2 Method: X-RAY DIFFRACTION / Resolution: 1.12 Å
Chemicals	ChemComp-SO4: SULFATE ION ChemComp-EDO: 1,2-ETHANEDIOL ChemComp-NXI: ~{N}-(1~{H}-indazol-5-ylmethyl)propanamide ChemComp-HOH: WATER ChemComp-NYX: 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide ChemComp-PEG: DI(HYDROXYETHYL)ETHER ChemComp-N8U: ~{N}-(1~{H}-indazol-5-yl)ethanesulfonamide ChemComp-EPE: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH bufferYM ChemComp-N6K: ~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide ChemComp-N9F: ~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide ChemComp-N3X: ~{N}-[(1-methylindazol-6-yl)methyl]propanamide ChemComp-N5U: 1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one ChemComp-N4F: 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one ChemComp-DMS: DIMETHYL SULFOXIDE / DMSO, precipitantYM ChemComp-N83: ~{N}-pyridin-3-ylprop-2-enamide ChemComp-OZU: ~{N}-pyridin-3-ylpropanamide ChemComp-NB3: ~{N}-[(1-methylindazol-3-yl)methyl]propanamide ChemComp-N3O: ~{N}-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)propanamide ChemComp-NY0: 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one ChemComp-NYI: 4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one ChemComp-N6U: ~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide ChemComp-N4U: ~{N}-(2-methylpyrimidin-5-yl)propanamide ChemComp-N29: ~{N}-(5-methyl-1,2-oxazol-3-yl)propanamide ChemComp-N96: ~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide ChemComp-NX0: 1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one ChemComp-N8L: 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
Source	homo sapiens (human)
Keywords	SIGNALING PROTEIN / serine-threonine kinase / transcriptional repressor / cell cycle / ATP binding