Structure of PDB 6pow Chain B Binding Site BS04

Receptor Information
>6pow Chain B (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 IDOUA
InChIInChI=1S/C16H16N4/c1-10-4-16(18)20-15-6-12(2-3-14(10)15)13-5-11(7-17)8-19-9-13/h2-6,8-9H,7,17H2,1H3,(H2,18,20)
InChIKeyHOBAPTQHAPAEBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3cc(cnc3)CN)N
ACDLabs 12.01Cc3c2ccc(c1cc(CN)cnc1)cc2nc(c3)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3cncc(CN)c3
FormulaC16 H16 N4
Name7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4598341
DrugBank
ZINC
PDB chain6pow Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pow First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V336 F353 W356 E361
Binding residue
(residue number reindexed from 1)		V258 F275 W278 E283
Annotation score1
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:6pow, PDBe:6pow, PDBj:6pow
PDBsum6pow
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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