Structure of PDB 5unw Chain A Binding Site BS03

Receptor Information
>5unw Chain A (length=410) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPDVRTKDQLFP
LAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVW
Ligand information
Ligand ID8F7
InChIInChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)
InChIKeyRWCOIXDPXHFMEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
ACDLabs 12.01N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N
FormulaC21 H22 N4
Name3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
ChEMBLCHEMBL4117287
DrugBank
ZINC
PDB chain5unw 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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PDB5unw 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.
Resolution2.044 Å
Binding residue
(original residue number in PDB)		V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		V261 F278 W281 E286 Y400
Annotation score1
Binding affinityMOAD: Ki=0.036uM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:5unw, PDBe:5unw, PDBj:5unw
PDBsum5unw
PubMed28422508
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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