Brand  (β version)

PDB ID: 5VVC

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Ligands
Code Name Style Show Link
HEM Protoporphyrin ix containing Fe PoSSuM
H4B 5,6,7,8-tetrahydrobiopterin PoSSuM
9OJ 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile PoSSuM
BTB 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol PoSSuM
ZN Zinc ion PoSSuM
GOL Glycerol PoSSuM
CL Chloride ion PoSSuM
GD Gadolinium atom PoSSuM
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Structure summary

Code : 5VVC   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Title : Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile
Release Data : 2017-08-16
Compound :
mol_id molecule chains synonym
1 Nitric oxide synthase, endothelial A,B,C,D Constitutive NOS,cNOS,EC-NOS,Endothelial NOS,eNOS,NOS type III,NOSIII
ec: 1.14.13.39
fragment: residues 41-480
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human ESCHERICHIA COLI  (taxid:469008)
cell: endothelial
gene: NOS3
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: pCWori
Authors : Chreifi, G., Li, H., Poulos, T.L.
Keywords : nitric oxide synthase inhibitor, complex heme enzyme, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.400 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, C, D
UniProt : P29474 (NOS3_HUMAN)
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:1378832, PubMed:35772285
left-to-right PubMed:1378832
Cofactor: Evidence: Note:
heme b ECO:0000269 | PubMed:25286850
-
FAD ECO:0000250 | UniProtKB:P29476
Binds 1 FAD.
FMN ECO:0000250 | UniProtKB:P35228
Binds 1 FMN.
(6R)-L-erythro-5,6,7,8-tetrahydrobiopterin ECO:0000269 | PubMed:25286850
Tetrahydrobiopterin (BH4). May stabilize the dimeric form of the enzyme.