Structure of PDB 5ad8 Chain A Binding Site BS03

Receptor Information
>5ad8 Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand ID9M9
InChIInChI=1S/C17H17N3O/c18-10-12-2-1-3-15(8-12)21-11-13-4-5-14-6-7-17(19)20-16(14)9-13/h1-9H,10-11,18H2,(H2,19,20)
InChIKeyADYDYORVGGQJTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CN
CACTVS 3.385NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
FormulaC17 H17 N3 O
Name7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
ChEMBLCHEMBL3736587
DrugBank
ZINCZINC000263620228
PDB chain5ad8 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ad8 Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution1.905 Å
Binding residue
(original residue number in PDB)		V567 W587 E592
Binding residue
(residue number reindexed from 1)		V258 W278 E283
Annotation score1
Binding affinityMOAD: Ki=0.16uM
BindingDB: Ki=160nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5ad8, PDBe:5ad8, PDBj:5ad8
PDBsum5ad8
PubMed26469213
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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