Structure of PDB 5vum Chain A Binding Site BS03

Receptor Information
>5vum Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDXH8
InChIInChI=1S/C18H20N4/c19-18-8-7-16-6-5-15(11-17(16)22-18)13-21-10-2-4-14-3-1-9-20-12-14/h1,3,5-9,11-12,21H,2,4,10,13H2,(H2,19,22)
InChIKeySYLCHGGIDVOGEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCc2ccc3ccc(nc3c2)N
FormulaC18 H20 N4
Name7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-
ChEMBLCHEMBL4071836
DrugBank
ZINCZINC000584905751
PDB chain5vum 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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PDB5vum Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M336 V567 W587 E592
Binding residue
(residue number reindexed from 1)		M38 V258 W278 E283
Annotation score1
Binding affinityMOAD: Ki=0.038uM
BindingDB: Ki=38nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:5vum, PDBe:5vum, PDBj:5vum
PDBsum5vum
PubMed28776992
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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