Structure of PDB 8fgl Chain C Binding Site BS03

Receptor Information
>8fgl Chain C (length=414) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPPEDVATKDQ
LFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIY
GAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKG
NLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTE
ICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEW
FKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSR
YNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHS
ATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPS
FEYQPDPWNTHVWK
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 chain8fgl Chain C 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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PDB8fgl Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q483 R486 V572 F589 S590 E597
Binding residue
(residue number reindexed from 1)		Q175 R178 V264 F281 S282 E289
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:8fgl, PDBe:8fgl, PDBj:8fgl
PDBsum8fgl
PubMed37433128
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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