Structure of PDB 5uod Chain B Binding Site BS05

Receptor Information
>5uod Chain B (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand ID8EY
InChIInChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)
InChIKeyNLOWGCVMDAJXMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
OpenEye OEToolkits 2.0.6Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N
ACDLabs 12.01c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N
FormulaC20 H20 N4 O
Name3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
ChEMBLCHEMBL4079543
DrugBank
ZINC
PDB chain5uod Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uod 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.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		P336 V338 N340 M341 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		P258 V260 N262 M263 W280 E285 Y399
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
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
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Biological Process
External links
PDB RCSB:5uod, PDBe:5uod, PDBj:5uod
PDBsum5uod
PubMed28422508
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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