Structure of PDB 5vuv Chain A Binding Site BS03

Receptor Information
>5vuv 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 IDM62
InChIInChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)
InChIKeyUVVDQBVYPPCDJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
ACDLabs 12.01n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)N
FormulaC16 H14 F N3
Name7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
ChEMBLCHEMBL4091981
DrugBank
ZINC
PDB chain5vuv 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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PDB5vuv Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.983 Å
Binding residue
(original residue number in PDB)		Q483 R486 V572 W592 E597
Binding residue
(residue number reindexed from 1)		Q174 R177 V263 W283 E288
Annotation score1
Binding affinityMOAD: Ki=0.768uM
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:5vuv, PDBe:5vuv, PDBj:5vuv
PDBsum5vuv
PubMed28776992
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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