Structure of PDB 2r6w Chain A Binding Site BS01

Receptor Information
>2r6w Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYASMMGLLTNLADRELVHMINWAKR
VPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLS
STLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYVPLYDLLLEMLDAHRL
Ligand information
Ligand IDLLB
InChIInChI=1S/C29H29NO4S/c1-19-12-14-30(15-13-19)16-17-34-24-9-4-20(5-10-24)28(33)27-25-11-8-23(32)18-26(25)35-29(27)21-2-6-22(31)7-3-21/h2-11,18-19,31-32H,12-17H2,1H3
InChIKeyRLOZWABDAGQFIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1CCN(CCOc2ccc(cc2)C(=O)c3c(sc4cc(O)ccc34)c5ccc(O)cc5)CC1
OpenEye OEToolkits 1.5.0CC1CCN(CC1)CCOc2ccc(cc2)C(=O)c3c4ccc(cc4sc3c5ccc(cc5)O)O
ACDLabs 10.04O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCC(C)CC4)cc5
FormulaC29 H29 N O4 S
Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone
ChEMBL
DrugBank
ZINCZINC000016052510
PDB chain2r6w Chain A Residue 1 [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]
PDB2r6w Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T347 A350 D351 E353 W383 L387 I424 H524 L525 L536
Binding residue
(residue number reindexed from 1)		T34 A37 D38 E40 W70 L74 I111 H211 L212 L216
Annotation score1
Binding affinityMOAD: Ki=0.44nM
PDBbind-CN: -logKd/Ki=9.36,Ki=0.44nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2r6w, PDBe:2r6w, PDBj:2r6w
PDBsum2r6w
PubMed18474858
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]