Structure of PDB 5uo8 Chain C Binding Site BS03

Receptor Information
>5uo8 Chain C (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARD
FINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWR
NAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAIT
VFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGW
TPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLR
WYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDV
AVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMK
HLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDP
W
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 C 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 W356 E361 Y475
Binding residue
(residue number reindexed from 1)		V257 N259 W277 E282 Y396
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) C105 R108 W277 E282
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:5uo8, PDBe:5uo8, PDBj:5uo8
PDBsum5uo8
PubMed28422508
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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