Structure of PDB 5add Chain B Binding Site BS05

Receptor Information
>5add 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]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
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 chain5add 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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PDB5add Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.1 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
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:5add, PDBe:5add, PDBj:5add
PDBsum5add
PubMed26469213
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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