Structure of PDB 6pou Chain F Binding Site BS02

Receptor Information
>6pou Chain F (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 IDM16
InChIInChI=1S/C18H19N3/c1-12-10-18(20)21-17-11-15(6-7-16(12)17)14-4-2-13(3-5-14)8-9-19/h2-7,10-11H,8-9,19H2,1H3,(H2,20,21)
InChIKeyJQIPWXPQEFGIOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CCN)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(CCN)cc3
ACDLabs 12.01NCCc1ccc(cc1)c2ccc3c(C)cc(N)nc3c2
FormulaC18 H19 N3
Name7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
ChEMBLCHEMBL2097929
DrugBank
ZINCZINC000084741758
PDB chain6pou Chain F Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pou First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.194 Å
Binding residue
(original residue number in PDB)		W74 W445 F460
Binding residue
(residue number reindexed from 1)		W8 W367 F382
Annotation score1
Binding affinityMOAD: Ki=23.3uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6pou, PDBe:6pou, PDBj:6pou
PDBsum6pou
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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