Structure of PDB 5vul Chain B Binding Site BS05

Receptor Information
>5vul 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 IDP64
InChIInChI=1S/C20H24N4/c1-24(2)18-8-4-15(5-9-18)11-12-22-14-16-3-6-17-7-10-20(21)23-19(17)13-16/h3-10,13,22H,11-12,14H2,1-2H3,(H2,21,23)
InChIKeySYHMYZCWRIEYOI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CCNCc2ccc3ccc(nc3c2)N
ACDLabs 12.01CN(c1ccc(cc1)CCNCc2cc3c(cc2)ccc(N)n3)C
CACTVS 3.385CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
FormulaC20 H24 N4
Name7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
ChEMBLCHEMBL4100356
DrugBank
ZINC
PDB chain5vul 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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PDB5vul Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M336 V567 W587 E592 W678
Binding residue
(residue number reindexed from 1)		M38 V260 W280 E285 W371
Annotation score1
Binding affinityMOAD: Ki=0.036uM
BindingDB: Ki=36nM
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:5vul, PDBe:5vul, PDBj:5vul
PDBsum5vul
PubMed28776992
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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