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Structure paper

TitleMinimal pharmacophoric elements and fragment hopping, an approach directed at molecular diversity and isozyme selectivity. Design of selective neuronal nitric oxide synthase inhibitors.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 130, Page 3900-3914, Year 2008
Publish dateOct 22, 2007 (structure data deposition date)
AuthorsJi, H. / Stanton, B.Z. / Igarashi, J. / Li, H. / Martasek, P. / Roman, L.J. / Poulos, T.L. / Silverman, R.B.
External linksJ. Am. Chem. Soc. / PubMed:18321097
MethodsX-ray diffraction
Resolution1.95 - 1.98 Å
Structure data

PDB-3b3m:
Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3b3n:
Structure of neuronal NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-ZN:
Unknown entry

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

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

ChemComp-JI1:
3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol

ChemComp-HOH:
WATER

ChemComp-JI2:
N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine

Source
  • rattus norvegicus (Norway rat)
KeywordsOXIDOREDUCTASE / nitric oxide synthase / heme enzyme / inhibitor / Alternative splicing / Calmodulin-binding / Cell projection / FAD / FMN / Iron / Membrane / Metal-binding / NADP

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