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Structure paper

TitleCrystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity.
Journal, issue, pagesBioorg. Med. Chem., Vol. 23, Page 7000-, Year 2015
Publish dateSep 23, 2015 (structure data deposition date)
AuthorsCharnley, A.K. / Convery, M.A. / Lakdawala Shah, A. / Jones, E. / Hardwicke, P. / Bridges, A. / Ouellette, M. / Totoritis, R. / Schwartz, B. / King, B.W. ...Charnley, A.K. / Convery, M.A. / Lakdawala Shah, A. / Jones, E. / Hardwicke, P. / Bridges, A. / Ouellette, M. / Totoritis, R. / Schwartz, B. / King, B.W. / Wisnoski, D.D. / Kang, J. / Eidam, P.M. / Votta, B.J. / Gough, P.J. / Marquis, R.W. / Bertin, J. / Casillas, L.
External linksBioorg. Med. Chem. / PubMed:26455654
MethodsX-ray diffraction
Resolution2.44 - 3.23 Å
Structure data

PDB-5ar2:
RIP2 Kinase Catalytic Domain (1 - 310)
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

PDB-5ar3:
RIP2 Kinase Catalytic Domain (1 - 310) complex with AMP-PCP
Method: X-RAY DIFFRACTION / Resolution: 3.23 Å

PDB-5ar4:
RIP2 Kinase Catalytic Domain (1 - 310) complex with SB-203580
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5ar5:
RIP2 Kinase Catalytic Domain (1 - 310) complex with Benzimidazole
Method: X-RAY DIFFRACTION / Resolution: 2.66 Å

PDB-5ar7:
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea
Method: X-RAY DIFFRACTION / Resolution: 2.71 Å

PDB-5ar8:
RIP2 Kinase Catalytic Domain (1 - 310) complex with Biphenylsulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.79 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ACP:
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER / AMP-PCP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-SB2:
4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE

ChemComp-IQ7:
2-(2-(4-CHLOROPHENYL)-1H-IMIDAZOL-5-YL)-N,1-BIS(2-METHOXYETHYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE

ChemComp-SR8:
1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA

ChemComp-XYW:
2,6-bis(fluoranyl)-N-[3-[5-[2-[(3-methylsulfonylphenyl)amino]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / KINASE DOMAIN / KINASE INHIBITOR / STRUCTURE-BASED DRUG DESIGN / INHIBITOR SELECTIVITY

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