Structure of PDB 5vv0 Chain B Binding Site BS05

Receptor Information
>5vv0 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]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRTKDQLFPLA
KEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVW
Ligand information
Ligand ID9OM
InChIInChI=1S/C19H22N4/c1-14-8-10-22-13-17(14)3-2-9-21-12-15-4-5-16-6-7-19(20)23-18(16)11-15/h4-8,10-11,13,21H,2-3,9,12H2,1H3,(H2,20,23)
InChIKeyDURWIDBNTFVYBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccncc1CCCNCc2ccc3ccc(N)nc3c2
ACDLabs 12.01Nc1ccc2c(n1)cc(cc2)CNCCCc3c(C)ccnc3
OpenEye OEToolkits 2.0.6Cc1ccncc1CCCNCc2ccc3ccc(nc3c2)N
FormulaC19 H22 N4
Name7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
ChEMBLCHEMBL4092616
DrugBank
ZINC
PDB chain5vv0 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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PDB5vv0 Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M341 V572 W592 E597
Binding residue
(residue number reindexed from 1)		M38 V259 W279 E284
Annotation score1
Binding affinityMOAD: Ki=0.13uM
BindingDB: Ki=130nM
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
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Biological Process
External links
PDB RCSB:5vv0, PDBe:5vv0, PDBj:5vv0
PDBsum5vv0
PubMed28776992
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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