Structure of PDB 6pox Chain A Binding Site BS03

Receptor Information
>6pox Chain A (length=400) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPPEQLLSQARDF
INQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRN
APRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITV
FPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWT
PGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRW
YALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVA
VCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMKH
LENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPW
Ligand information
Ligand IDOSJ
InChIInChI=1S/C19H21N3O/c1-3-23-18-7-5-13(9-15(18)11-20)14-4-6-16-12(2)8-19(21)22-17(16)10-14/h4-10H,3,11,20H2,1-2H3,(H2,21,22)
InChIKeyAGWWSGQCTLAMKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
ACDLabs 12.01NCc1cc(ccc1OCC)c2ccc3c(c2)nc(cc3C)N
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C
FormulaC19 H21 N3 O
Name7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4464663
DrugBank
ZINC
PDB chain6pox 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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PDB6pox First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.197 Å
Binding residue
(original residue number in PDB)		V336 W356 E361
Binding residue
(residue number reindexed from 1)		V256 W276 E281
Annotation score1
Binding affinityMOAD: Ki=18.2uM
BindingDB: Ki=18200nM
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
Catalytic site (residue number reindexed from 1) C104 R107 W276 E281
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:6pox, PDBe:6pox, PDBj:6pox
PDBsum6pox
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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