Structure of PDB 5vuw Chain B Binding Site BS05

Receptor Information
>5vuw 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 IDJHT
InChIInChI=1S/C19H22N4/c1-23(2)17-5-3-4-14(10-17)12-21-13-15-6-7-16-8-9-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22)
InChIKeySOVIURHDFSQRNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)c1cccc(c1)CNCc2ccc3ccc(nc3c2)N
CACTVS 3.385CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1
FormulaC19 H22 N4
Name7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine
ChEMBLCHEMBL4096369
DrugBank
ZINCZINC000584905571
PDB chain5vuw 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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PDB5vuw Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		V572 N574 W592 E597 Y711
Binding residue
(residue number reindexed from 1)		V260 N262 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=1.02uM
BindingDB: Ki=1020nM
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:5vuw, PDBe:5vuw, PDBj:5vuw
PDBsum5vuw
PubMed28776992
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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