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	Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1).
Journal, issue, pages	J. Med. Chem., Vol. 60, Page 8945-8962, Year 2017
Publish date	Aug 8, 2017 (structure data deposition date)
Authors	Williamson, D.S. / Smith, G.P. / Acheson-Dossang, P. / Bedford, S.T. / Chell, V. / Chen, I.J. / Daechsel, J.C.A. / Daniels, Z. / David, L. / Dokurno, P. ...Williamson, D.S. / Smith, G.P. / Acheson-Dossang, P. / Bedford, S.T. / Chell, V. / Chen, I.J. / Daechsel, J.C.A. / Daniels, Z. / David, L. / Dokurno, P. / Hentzer, M. / Herzig, M.C. / Hubbard, R.E. / Moore, J.D. / Murray, J.B. / Newland, S. / Ray, S.C. / Shaw, T. / Surgenor, A.E. / Terry, L. / Thirstrup, K. / Wang, Y. / Christensen, K.V.
External links	J. Med. Chem. / PubMed:29023112
Methods	X-ray diffraction
Resolution	1.4 - 2.1 Å
Structure data	PDB-5oop: Structure of CHK1 10-pt. mutant complex with AMP-PNP Method: X-RAY DIFFRACTION / Resolution: 1.7 Å PDB-5oor: Structure of CHK1 10-pt. mutant complex with staurosporine Method: X-RAY DIFFRACTION / Resolution: 1.9 Å PDB-5oot: Structure of CHK1 10-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 2.1 Å PDB-5op2: Structure of CHK1 10-pt. mutant complex with arylbenzamide LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.9 Å PDB-5op4: Structure of CHK1 10-pt. mutant complex with aminopyrimidine LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 2 Å PDB-5op5: Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.9 Å PDB-5op7: Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.8 Å PDB-5opb: Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.55 Å PDB-5opr: Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.95 Å PDB-5ops: Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 2 Å PDB-5opu: Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.55 Å PDB-5opv: Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.9 Å PDB-5oq5: Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.4 Å PDB-5oq6: Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 1.95 Å PDB-5oq7: Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 2.1 Å PDB-5oq8: Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor Method: X-RAY DIFFRACTION / Resolution: 2 Å
Chemicals	ChemComp-ANP: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogueYM ChemComp-HOH: WATER ChemComp-STU: STAUROSPORINE / anticancer, antifungal, antibiotic, alkaloidYM ChemComp-CL: Unknown entry ChemComp-4K4: 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one ChemComp-A0Q: 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide ChemComp-A0T: [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone ChemComp-3FE: 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile ChemComp-A1K: [4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone ChemComp-NA: Unknown entry ChemComp-A1N: (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine ChemComp-A3E: 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine ChemComp-A3Q: 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile ChemComp-A3K: 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile ChemComp-A3H: 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile ChemComp-MES: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM
Source	homo sapiens (human)
Keywords	TRANSFERASE / Parkinson's disease / Leucine-rich repeat kinase 2 / LRRK2 / Checkpoint kinase 1 / CHK1 / mutant / surrogate / kinase inhibitor / staurosporine