Structure of PDB 5a86 Chain A Binding Site BS02

Receptor Information
>5a86 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVEEAAKWSQVRKDLCS
LKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFA
KVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCL
EDTAQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRV
VDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRL
LRIQDIHPFATPLMQELFGIT
Ligand information
Ligand IDD7E
InChIInChI=1S/C18H17ClF3N3O2S/c1-3-25-16-10-12(18(20,21)22)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(19)6-8-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1
InChIKeyGZEBDYPIIBQKLB-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCn1c2cc(ccc2nc1[C@@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F
CACTVS 3.385CCn1c(nc2ccc(cc12)C(F)(F)F)[CH](C)N[S](=O)(=O)c3ccc(Cl)cc3
FormulaC18 H17 Cl F3 N3 O2 S
Name4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
ChEMBLCHEMBL3605516
DrugBank
ZINCZINC000144404617
PDB chain5a86 Chain A Residue 1433 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a86 Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L209 M243 M246 F281 Q285 F288 W299 Y306 M323 H327
Binding residue
(residue number reindexed from 1)		L51 M85 M88 F123 Q127 F130 W141 Y148 M162 H166
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5a86, PDBe:5a86, PDBj:5a86
PDBsum5a86
PubMed26291341
UniProtO75469|NR1I2_HUMAN Nuclear receptor subfamily 1 group I member 2 (Gene Name=NR1I2)

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