Structure of PDB 5vv3 Chain A Binding Site BS03

Receptor Information
>5vv3 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 IDP94
InChIInChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
InChIKeyCDHZAJGZCBJOTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N
ACDLabs 12.01N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
CACTVS 3.385Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1
FormulaC19 H18 N4
Name4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
ChEMBLCHEMBL4062164
DrugBank
ZINC
PDB chain5vv3 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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PDB5vv3 Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		V572 W592 E597
Binding residue
(residue number reindexed from 1)		V263 W283 E288
Annotation score1
Binding affinityMOAD: Ki=0.032uM
BindingDB: Ki=32nM
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:5vv3, PDBe:5vv3, PDBj:5vv3
PDBsum5vv3
PubMed28776992
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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