Structure of PDB 6poy Chain D Binding Site BS05

Receptor Information
>6poy Chain D (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKAPEQLLSQ
ARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATAS
FMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQ
PDPW
Ligand information
Ligand IDOSG
InChIInChI=1S/C20H23N3O/c1-3-8-24-19-7-5-14(10-16(19)12-21)15-4-6-17-13(2)9-20(22)23-18(17)11-15/h4-7,9-11H,3,8,12,21H2,1-2H3,(H2,22,23)
InChIKeyWKYWHPWEQYJUAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c21nc(N)cc(c1ccc(c2)c3ccc(OCCC)c(c3)CN)C
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C
CACTVS 3.385CCCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
FormulaC20 H23 N3 O
Name7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4588416
DrugBank
ZINC
PDB chain6poy 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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PDB6poy First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V336 F353 W356 E361 W447 Y475
Binding residue
(residue number reindexed from 1)		V260 F277 W280 E285 W371 Y399
Annotation score1
Binding affinityMOAD: Ki=12.9uM
BindingDB: Ki=12900nM
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:6poy, PDBe:6poy, PDBj:6poy
PDBsum6poy
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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