Structure of PDB 8fgd Chain A Binding Site BS03

Receptor Information
>8fgd Chain A (length=415) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRVATKD
QLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFD
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVWK
Ligand information
Ligand IDXVF
InChIInChI=1S/C20H27F2N3/c1-4-25(5-2)9-8-15-12-16(20(22)18(21)13-15)6-7-17-10-14(3)11-19(23)24-17/h10-13H,4-9H2,1-3H3,(H2,23,24)
InChIKeyVTBBOQXEUODKIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 2.0.7CCN(CC)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C
ACDLabs 12.01Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1
FormulaC20 H27 F2 N3
Name6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8fgd Chain A 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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PDB8fgd Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution1.776 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 E592
Binding residue
(residue number reindexed from 1)		P263 V265 F282 S283 E290
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:8fgd, PDBe:8fgd, PDBj:8fgd
PDBsum8fgd
PubMed37433128
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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