Brand  (β version)

PDB ID: 4KCJ

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Ligands
Code Name Style Show Link
ACT Acetate ion PoSSuM
H36 N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide 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 : 4KCJ   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Title : Structure of neuronal nitric oxide synthase heme domain in complex with N,N'-((ethane-1,2-diylbis(oxy))bis(3,1-phenylene))bis(thiophene-2-carboximidamide)
Release Data : 2014-02-12
Compound :
mol_id molecule chains synonym
1 Nitric oxide synthase, brain A,B BNOS, Constitutive NOS, NC-NOS, NOS type I, Neuronal NOS, N-NOS, nNOS, Peptidyl-cysteine S-nitrosylase NOS1
ec: 1.14.13.39
fragment: heme domain (UNP residues 297-718)
Source :
mol_id organism_scientific organism_common expression_system
1 Rattus norvegicus  (taxid:10116) Rat Escherichia coli  (taxid:469008)
gene: Nos1, Bnos
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: pCWori
Authors : Li, H., Poulos, T.L.
Keywords : nitric oxide synthase, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.05 Å )
Citation :

Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.

Huang, H.,Li, H.,Yang, S.  et al.
(2014)  J.Med.Chem.  57 : 686 - 700

PubMed: 24447275
DOI: 10.1021/jm401252e

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.