Structure of PDB 5vuj Chain B Binding Site BS03

Receptor Information
>5vuj Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
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 chain5vuj 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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PDB5vuj Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.952 Å
Binding residue
(original residue number in PDB)		S477 R481 V567 W587 E592
Binding residue
(residue number reindexed from 1)		S170 R174 V260 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.421uM
BindingDB: Ki=421nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
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:5vuj, PDBe:5vuj, PDBj:5vuj
PDBsum5vuj
PubMed28776992
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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