Structure of PDB 8fgn Chain B Binding Site BS05

Receptor Information
>8fgn 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 IDXVO
InChIInChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21)
InChIKeyBZYINMFJDLIFGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N
ACDLabs 12.01Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1
CACTVS 3.385CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1
FormulaC17 H21 F2 N3
Name6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8fgn Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8fgn Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P334 V336 W356 E361
Binding residue
(residue number reindexed from 1)		P256 V258 W278 E283
Annotation score1
Enzymatic activity
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:8fgn, PDBe:8fgn, PDBj:8fgn
PDBsum8fgn
PubMed37433128
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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