Structure of PDB 5vv2 Chain B Binding Site BS05

Receptor Information
>5vv2 Chain B (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPATKDQLFPLA
KEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVW
Ligand information
Ligand ID9P4
InChIInChI=1S/C18H19FN4/c19-16-8-13(11-22-12-16)2-1-7-21-10-14-3-4-15-5-6-18(20)23-17(15)9-14/h3-6,8-9,11-12,21H,1-2,7,10H2,(H2,20,23)
InChIKeyGIUCGMWNASMMOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
ACDLabs 12.01Fc1cncc(c1)CCCNCc2cc3nc(ccc3cc2)N
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F
FormulaC18 H19 F N4
Name7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
ChEMBLCHEMBL4070784
DrugBank
ZINC
PDB chain5vv2 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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PDB5vv2 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)		M341 H342 V572 W592 E597
Binding residue
(residue number reindexed from 1)		M38 H39 V259 W279 E284
Annotation score1
Binding affinityMOAD: Ki=0.164uM
BindingDB: Ki=164nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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
View graph for
Biological Process
External links
PDB RCSB:5vv2, PDBe:5vv2, PDBj:5vv2
PDBsum5vv2
PubMed28776992
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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