Structure of PDB 5vuk Chain B Binding Site BS05

Receptor Information
>5vuk 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 ID9P1
InChIInChI=1S/C19H22N4/c1-23(2)17-8-4-14(5-9-17)12-21-13-15-3-6-16-7-10-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22)
InChIKeyJEOSSXMVBYPUED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CNCc2ccc3ccc(nc3c2)N
ACDLabs 12.01c3(N)ccc2ccc(CNCc1ccc(cc1)N(C)C)cc2n3
FormulaC19 H22 N4
Name7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine
ChEMBLCHEMBL4078323
DrugBank
ZINC
PDB chain5vuk Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vuk Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M336 V567 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		M38 V260 W280 E285 W371 Y399
Annotation score1
Binding affinityMOAD: Ki=0.522uM
BindingDB: Ki=522nM
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:5vuk, PDBe:5vuk, PDBj:5vuk
PDBsum5vuk
PubMed28776992
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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