Structure of PDB 5vur Chain A Binding Site BS03

Receptor Information
>5vur 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 ID9P7
InChIInChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
InChIKeyOFELXUWNGBXCPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N
CACTVS 3.385Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N
FormulaC20 H20 N4
Name4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
ChEMBLCHEMBL4068062
DrugBank
ZINC
PDB chain5vur 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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PDB5vur Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		V567 W587 E592 W678
Binding residue
(residue number reindexed from 1)		V258 W278 E283 W369
Annotation score1
Binding affinityMOAD: Ki=0.021uM
BindingDB: Ki=21nM
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:5vur, PDBe:5vur, PDBj:5vur
PDBsum5vur
PubMed28776992
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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