Structure of PDB 6s41 Chain B Binding Site BS01

Receptor Information
>6s41 Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLEEAAKWSQV
RKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFK
GIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECG
RLSYCLEDGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPG
VLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINA
QHTQRLLRIQDIHPFATPLMQELFGISLTERHKILHRLLQEGS
Ligand information
Ligand IDKUB
InChIInChI=1S/C17H13ClF3N3O2S2/c1-9(11-4-10(19)2-3-13(11)20)23-15-6-14(21)16(5-12(15)18)28(25,26)24-17-7-27-8-22-17/h2-9,23-24H,1H3/t9-/m0/s1
InChIKeyKLWKJFRXLGLTIH-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
OpenEye OEToolkits 2.0.7C[C@@H](c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)Nc3cscn3)F
CACTVS 3.385C[CH](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
CACTVS 3.385C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3F
FormulaC17 H13 Cl F3 N3 O2 S2
Name4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL4580996
DrugBank
ZINC
PDB chain6s41 Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6s41 Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective NaV1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L240 M243 M246 S247 F281 W299 M323 L324 H407 F420
Binding residue
(residue number reindexed from 1)		L88 M91 M94 S95 F129 W147 M168 L169 H252 F265
Annotation score1
Binding affinityBindingDB: EC50=400nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6s41, PDBe:6s41, PDBj:6s41
PDBsum6s41
PubMed31525968
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

[Back to BioLiP]