Structure of PDB 5vv5 Chain B Binding Site BS05

Receptor Information
>5vv5 Chain B (length=409) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSATKDQLFPL
AKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVW
Ligand information
Ligand ID9OJ
InChIInChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
InChIKeyGMHLRRHIOCDMQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
ACDLabs 12.01N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C
FormulaC21 H22 N4
Name4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
ChEMBLCHEMBL4092027
DrugBank
ZINC
PDB chain5vv5 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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PDB5vv5 Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H342 V572 F589 W592 E597
Binding residue
(residue number reindexed from 1)		H39 V260 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.03uM
BindingDB: Ki=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
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:5vv5, PDBe:5vv5, PDBj:5vv5
PDBsum5vv5
PubMed28776992
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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