Structure of PDB 2q6j Chain A Binding Site BS02
Receptor Information
>2q6j Chain A (length=242) Species:
9606
(Homo sapiens) [
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LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID
A48
InChI
InChI=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
InChIKey
DWBQXWOHSLDMOS-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1
OpenEye OEToolkits 1.5.0
B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O
ACDLabs 10.04
FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C)c3c(cc(cc3C)C)C
Formula
C26 H29 B F3 N O
Name
4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL;
(N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE
ChEMBL
CHEMBL1230722
DrugBank
ZINC
ZINC000195359629
PDB chain
2q6j Chain A Residue 700 [
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Receptor-Ligand Complex Structure
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PDB
2q6j
Elemental isomerism: a boron-nitrogen surrogate for a carbon-carbon double bond increases the chemical diversity of estrogen receptor ligands
Resolution
2.7 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 score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:2q6j
,
PDBe:2q6j
,
PDBj:2q6j
PDBsum
2q6j
PubMed
17584613
UniProt
P03372
|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)
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