Structure of PDB 5uo8 Chain A Binding Site BS03

Receptor Information
>5uo8 Chain A (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLAPEQLLSQ
ARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATAS
FMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQ
PDPW
Ligand information
Ligand ID8EV
InChIInChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)
InChIKeyQYHMAWINXHLCMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N
OpenEye OEToolkits 2.0.6CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N
CACTVS 3.385CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N
FormulaC19 H18 N4 O
Name3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
ChEMBLCHEMBL4116969
DrugBank
ZINC
PDB chain5uo8 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uo8 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.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		V336 N338 M339 W356 E361 W447 Y475
Binding residue
(residue number reindexed from 1)		V260 N262 M263 W280 E285 W371 Y399
Annotation score1
Binding affinityMOAD: Ki=12.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5uo8, PDBe:5uo8, PDBj:5uo8
PDBsum5uo8
PubMed28422508
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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