Structure of PDB 8fgc Chain B Binding Site BS05

Receptor Information
>8fgc Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDXVZ
InChIInChI=1S/C16H19F2N3/c1-10-6-13(21-15(20)7-10)3-2-12-8-11(4-5-19)9-14(17)16(12)18/h6-9H,2-5,19H2,1H3,(H2,20,21)
InChIKeyOQUWRANPJSGUGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(CCc2cc(CCN)cc(F)c2F)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCN
CACTVS 3.385Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1
FormulaC16 H19 F2 N3
Name6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8fgc Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fgc Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.779 Å
Binding residue
(original residue number in PDB)		Q479 R482 W588 E593
Binding residue
(residue number reindexed from 1)		Q171 R174 W280 E285
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:8fgc, PDBe:8fgc, PDBj:8fgc
PDBsum8fgc
PubMed37433128
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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