Structure of PDB 8fgp Chain D Binding Site BS05

Receptor Information
>8fgp 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 IDXW5
InChIInChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22)
InChIKeyMITAAJQUUVCYOR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)OC
ACDLabs 12.01COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
CACTVS 3.385COc1cc(N)nc(CCc2cc(CCN(C)C)cc(F)c2F)c1
FormulaC18 H23 F2 N3 O
Name6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8fgp 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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PDB8fgp Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		P334 V336 F353 S354 G355 W356 E361 R365
Binding residue
(residue number reindexed from 1)		P256 V258 F275 S276 G277 W278 E283 R287
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8fgp, PDBe:8fgp, PDBj:8fgp
PDBsum8fgp
PubMed37433128
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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