Structure of PDB 2q6j Chain B Binding Site BS02

Receptor Information

>2q6j Chain B (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

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

PDB chain

2q6j Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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 F404 M421 L428 H524 L525 L540
Binding residue (residue number reindexed from 1)	M39 L42 T43 F100 M117 L124 H209 L210 L225
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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