Brand  (β version)

PDB ID: 5VUR

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Ligands
Code Name Style Show Link
9P7 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile PoSSuM
ACT Acetate ion PoSSuM
H4B 5,6,7,8-tetrahydrobiopterin PoSSuM
HEM Protoporphyrin ix containing Fe PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Structure summary

Code : 5VUR   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Title : Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile
Release Data : 2017-08-16
Compound :
mol_id molecule chains synonym
1 Nitric oxide synthase, brain A,B neuronal nitric oxide synthase, BNOS, Constitutive NOS, NC-NOS, NOS type I, Neuronal NOS, nNOS, Peptidyl-cysteine S-nitrosylase NOS1
ec: 1.14.13.39
fragment: UNP residues 297-718
Source :
mol_id organism_scientific organism_common expression_system
1 Rattus norvegicus  (taxid:10116) Rat Escherichia coli BL21(DE3)  (taxid:469008)
organ: brain
gene: Nos1, Bnos
expression_system_vector_type: plasmid
expression_system_plasmid: pCWori
Authors : Li, H., Poulos, T.L.
Keywords : nitric oxide synthase, inhibitor complex, heme enzyme, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.970 Å )
Citation :

Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.

Pensa, A.V.,Cinelli, M.A.,Li, H.  et al.
(2017)  J. Med. Chem.  60 : 7146 - 7165

PubMed: 28776992
DOI: 10.1021/acs.jmedchem.7b00835

Reaction

Chain : A, B
UniProt : P29476 (NOS1_RAT)
Reaction: EC: Evidence:
Physiological Direction:
2 L-arginine + 3 NADPH + 4 O2 + H(+) = 2 L-citrulline + 2 nitric oxide + 3 NADP(+) + 4 H2O 1.14.13.39 PubMed:15548660, PubMed:1712077
left-to-right PubMed:1712077
Cofactor: Evidence: Note:
heme b ECO:0000250 | UniProtKB:P29475
-
FAD ECO:0000269 | PubMed:11473123
ECO:0000269 | PubMed:15208315
Binds 1 FAD.
FMN ECO:0000269 | PubMed:15208315
Binds 1 FMN.
(6R)-L-erythro-5,6,7,8-tetrahydrobiopterin ECO:0000250 | UniProtKB:P29475
Tetrahydrobiopterin (BH4). May stabilize the dimeric form of the enzyme.