Structure of PDB 5uo9 Chain D Binding Site BS05

Receptor Information
>5uo9 Chain D (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQAR
DFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAW
RNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAI
TVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHG
WTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGL
RWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILED
VAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFM
KHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPD
PW
Ligand information
Ligand ID8J4
InChIInChI=1S/C20H23N3O/c1-3-14-8-16(12-22-2)10-18(9-14)24-13-15-4-5-17-6-7-20(21)23-19(17)11-15/h4-11,22H,3,12-13H2,1-2H3,(H2,21,23)
InChIKeyOCTNSHZDWVJCQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1cc(CNC)cc(OCc2ccc3ccc(N)nc3c2)c1
ACDLabs 12.01c31nc(N)ccc1ccc(COc2cc(CNC)cc(c2)CC)c3
OpenEye OEToolkits 2.0.6CCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CNC
FormulaC20 H23 N3 O
Name7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
ChEMBLCHEMBL4117695
DrugBank
ZINC
PDB chain5uo9 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uo9 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.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		V104 V336 W356 E361
Binding residue
(residue number reindexed from 1)		V38 V258 W278 E283
Annotation score1
Binding affinityMOAD: Ki=43uM
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:5uo9, PDBe:5uo9, PDBj:5uo9
PDBsum5uo9
PubMed28422508
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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