Structure of PDB 2q6j Chain A Binding Site BS02

Receptor Information
>2q6j Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand IDA48
InChIInChI=1S/C26H29BF3NO/c1-16-11-18(3)24(19(4)12-16)27(25-20(5)13-17(2)14-21(25)6)31(15-26(28,29)30)22-7-9-23(32)10-8-22/h7-14,32H,15H2,1-6H3
InChIKeyDWBQXWOHSLDMOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1
OpenEye OEToolkits 1.5.0B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O
ACDLabs 10.04FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C)c3c(cc(cc3C)C)C
FormulaC26 H29 B F3 N O
Name4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL;
(N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE
ChEMBLCHEMBL1230722
DrugBank
ZINCZINC000195359629
PDB chain2q6j Chain A Residue 700 [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]
PDB2q6j Elemental isomerism: a boron-nitrogen surrogate for a carbon-carbon double bond increases the chemical diversity of estrogen receptor ligands
Resolution2.7 Å
Binding residue
(original residue number in PDB)
M343 L346 T347 L384 F404 M421 I424 G521 H524 L525 L540
Binding residue
(residue number reindexed from 1)
M38 L41 T42 L79 F99 M116 I119 G214 H217 L218 L233
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2q6j, PDBe:2q6j, PDBj:2q6j
PDBsum2q6j
PubMed17584613
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]