Structure of PDB 8fgt Chain D Binding Site BS05

Receptor Information
>8fgt Chain D (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRAPEQLLSQAR
DFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAW
RNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAI
TVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHG
WTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGL
RWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILED
VAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFM
KHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPD
PW
Ligand information
Ligand IDXVK
InChIInChI=1S/C21H28F2N4/c1-15-11-18(25-20(24)12-15)4-3-17-13-16(14-19(22)21(17)23)5-6-27-9-7-26(2)8-10-27/h11-14H,3-10H2,1-2H3,(H2,24,25)
InChIKeyDKLAHKWNKRMLJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)c1F
CACTVS 3.385CN1CCN(CC1)CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN3CCN(CC3)C
FormulaC21 H28 F2 N4
Name6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8fgt Chain D 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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PDB8fgt Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P334 V336 F353 S354 E361
Binding residue
(residue number reindexed from 1)		P256 V258 F275 S276 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:8fgt, PDBe:8fgt, PDBj:8fgt
PDBsum8fgt
PubMed37433128
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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