Structure of PDB 8fgg Chain B Binding Site BS05

Receptor Information
>8fgg Chain B (length=411) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSVATKDQLFP
LAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVWK
Ligand information
Ligand IDXVU
InChIInChI=1S/C18H23F2N3/c1-12-8-15(22-17(21)9-12)5-4-14-10-13(6-7-23(2)3)11-16(19)18(14)20/h8-11H,4-7H2,1-3H3,(H2,21,22)
InChIKeyMBWOXMLBCLMUMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN(C)C
CACTVS 3.385CN(C)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
FormulaC18 H23 F2 N3
Name6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8fgg Chain B Residue 803 [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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PDB8fgg Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.859 Å
Binding residue
(original residue number in PDB)		Q483 R486 F589 W592 Y593 E597
Binding residue
(residue number reindexed from 1)		Q172 R175 F278 W281 Y282 E286
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
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Biological Process
External links
PDB RCSB:8fgg, PDBe:8fgg, PDBj:8fgg
PDBsum8fgg
PubMed37433128
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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