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Structure paper

TitleAnchored plasticity opens doors for selective inhibitor design in nitric oxide synthase.
Journal, issue, pagesNat. Chem. Biol., Vol. 4, Page 700-707, Year 2008
Publish dateAug 14, 2008 (structure data deposition date)
AuthorsGarcin, E.D. / Arvai, A.S. / Rosenfeld, R.J. / Kroeger, M.D. / Crane, B.R. / Andersson, G. / Andrews, G. / Hamley, P.J. / Mallinder, P.R. / Nicholls, D.J. ...Garcin, E.D. / Arvai, A.S. / Rosenfeld, R.J. / Kroeger, M.D. / Crane, B.R. / Andersson, G. / Andrews, G. / Hamley, P.J. / Mallinder, P.R. / Nicholls, D.J. / St-Gallay, S.A. / Tinker, A.C. / Gensmantel, N.P. / Mete, A. / Cheshire, D.R. / Connolly, S. / Stuehr, D.J. / Aberg, A. / Wallace, A.V. / Tainer, J.A. / Getzoff, E.D.
External linksNat. Chem. Biol. / PubMed:18849972
MethodsX-ray diffraction
Resolution2 - 2.9 Å
Structure data

PDB-3e65:
Murine INOS dimer with HEME, pterin and inhibitor AR-C120011
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3e67:
Murine inos dimer with inhibitor 4-MAP bound
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-3e68:
Structure of murine INOS oxygenase domain with inhibitor AR-C130232
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3e6l:
Structure of murine INOS oxygenase domain with inhibitor AR-C132283
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3e6n:
Structure of murine INOS oxygenase domain with inhibitor AR-C125813
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3e6o:
Structure of murine INOS oxygenase domain with inhibitor AR-C124355
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-3e6t:
Structure of murine INOS oxygenase domain with inhibitor AR-C118901
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3e7g:
Structure of human INOSOX with inhibitor AR-C95791
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3e7i:
Structure of murine inos oxygenase domain with inhibitor AR-C94864
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-3e7m:
Structure of murine iNOS oxygenase domain with inhibitor AR-C95791
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3e7s:
Structure of bovine eNOS oxygenase domain with inhibitor AR-C95791
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3e7t:
Structure of murine iNOS oxygenase domain with inhibitor AR-C102222
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-3eah:
Structure of inhibited human eNOS oxygenase domain
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

PDB-3eai:
Structure of inhibited murine iNOS oxygenase domain
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3ebd:
Structure of inhibited murine iNOS oxygenase domain
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3ebf:
Structure of inhibited murine iNOS oxygenase domain
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

PDB-3ej8:
Structure of double mutant of human iNOS oxygenase domain with bound immidazole
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE / Heme B

ChemComp-H4B:
5,6,7,8-TETRAHYDROBIOPTERIN / neurotransmitter*YM / Tetrahydrobiopterin

ChemComp-XXZ:
1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE

ChemComp-HOH:
WATER / Water

ChemComp-BVF:
4-METHYLPYRIDIN-2-AMINE

ChemComp-BOG:
octyl beta-D-glucopyranoside / detergent*YM / Octyl glucoside

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-AT6:
N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-A11:
ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

ChemComp-AS3:
4-METHYL-6-PROPYLPYRIDIN-2-AMINE

ChemComp-A55:
N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE

ChemComp-1A2:
5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE

ChemComp-ZN:
Unknown entry

ChemComp-AT2:
ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

ChemComp-B2:
(2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE

ChemComp-HEC:
HEME C / Heme C

ChemComp-HBI:
7,8-DIHYDROBIOPTERIN / Dihydrobiopterin

ChemComp-B14:
1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE

ChemComp-327:
(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM / 2-Methyl-2,4-pentanediol

ChemComp-CL:
Unknown entry / Chloride

ChemComp-328:
4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile

ChemComp-329:
(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

ChemComp-332:
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

ChemComp-IMD:
IMIDAZOLE / Imidazole

Source
  • mus musculus (house mouse)
  • homo sapiens (human)
  • bos taurus (cattle)
KeywordsOXIDOREDUCTASE / dimer / inducible nitric oxide synthase / Calmodulin-binding / FAD / FMN / Heme / Iron / Metal-binding / NADP / Polymorphism / Zinc / nitric oxide sythase / oxygenase domain / isozyme-specific inhibitors / nitric oxide / NOS / tetrahydrobiopterin / Alternative splicing / Calcium / Phosphoprotein / NITRIC OXIDE SYNTHASE / OXIDOREDUCTASE Calmodulin-binding

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