Structure of PDB 5unv Chain B Binding Site BS05

Receptor Information
>5unv 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 ID8J7
InChIInChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23)
InChIKeyVJMAXFIJCSRVHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3
CACTVS 3.385CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)CCc3cccc(c3)CNC)N
FormulaC20 H23 N3
Name4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
ChEMBLCHEMBL4117027
DrugBank
ZINC
PDB chain5unv 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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PDB5unv Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V567 F584 W587 E592 R596
Binding residue
(residue number reindexed from 1)		V260 F277 W280 E285 R289
Annotation score1
Binding affinityMOAD: Ki=0.033uM
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
View graph for
Biological Process
External links
PDB RCSB:5unv, PDBe:5unv, PDBj:5unv
PDBsum5unv
PubMed28422508
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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