Structure of PDB 5ad7 Chain B Binding Site BS04

Receptor Information
>5ad7 Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDM85
InChIInChI=1S/C18H19N3O/c1-20-11-13-3-2-4-16(9-13)22-12-14-5-6-15-7-8-18(19)21-17(15)10-14/h2-10,20H,11-12H2,1H3,(H2,19,21)
InChIKeyQFZGTQOWVVISDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCc1cccc(c1)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
FormulaC18 H19 N3 O
Name7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
ChEMBLCHEMBL3736586
DrugBank
ZINCZINC000263620934
PDB chain5ad7 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ad7 Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V567 N569 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		V260 N262 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=0.569uM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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:5ad7, PDBe:5ad7, PDBj:5ad7
PDBsum5ad7
PubMed26469213
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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