Structure of PDB 5vv1 Chain A Binding Site BS03

Receptor Information
>5vv1 Chain A (length=413) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPDVATKDQL
FPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYG
AKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGN
LRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEI
CIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWF
KDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRY
NILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSA
TESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSF
EYQPDPWNTHVWK
Ligand information
Ligand ID9OS
InChIInChI=1S/C19H22N4O/c1-24-18-8-10-22-13-16(18)3-2-9-21-12-14-4-5-15-6-7-19(20)23-17(15)11-14/h4-8,10-11,13,21H,2-3,9,12H2,1H3,(H2,20,23)
InChIKeyIQPCOMIHSUSLGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccncc1CCCNCc2ccc3ccc(nc3c2)N
CACTVS 3.385COc1ccncc1CCCNCc2ccc3ccc(N)nc3c2
ACDLabs 12.01c13c(ccc(N)n1)ccc(CNCCCc2cnccc2OC)c3
FormulaC19 H22 N4 O
Name7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
ChEMBLCHEMBL4097898
DrugBank
ZINC
PDB chain5vv1 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vv1 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)		M341 V572 E597
Binding residue
(residue number reindexed from 1)		M40 V263 E288
Annotation score1
Binding affinityMOAD: Ki=0.073uM
BindingDB: Ki=73nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C111 R114 W283 E288
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:5vv1, PDBe:5vv1, PDBj:5vv1
PDBsum5vv1
PubMed28776992
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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