Structure of PDB 2b1z Chain A Binding Site BS02

Receptor Information

>2b1z Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

17M

InChI

InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1

InChIKey

FQMQOMRDADWGJJ-GBESFXJTSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCc3c4ccc(cc4ccc3C1CCC2(C)O)O
CACTVS 3.341	C[C]1(O)CC[CH]2c3ccc4cc(O)ccc4c3CC[C]12C
CACTVS 3.341	C[C@@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]12C
ACDLabs 10.04	Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C
OpenEye OEToolkits 1.5.0	C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CC[C@@]2(C)O)O

Formula

C19 H22 O2

Name

17-METHYL-17-ALPHA-DIHYDROEQUILENIN

PDB chain

2b1z Chain A Residue 201 [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	2b1z Molecular characterization of a B-ring unsaturated estrogen: implications for conjugated equine estrogen components of premarin.
Resolution	1.78 Å
Binding residue (original residue number in PDB)	E353 L387 M388 F404 H524 L525
Binding residue (residue number reindexed from 1)	E49 L83 M84 F100 H211 L212
Annotation score	1
Binding affinity	MOAD: ic50=79nM PDBbind-CN: -logKd/Ki=7.10,IC50=79nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2b1z, PDBe:2b1z, PDBj:2b1z
PDBsum	2b1z
PubMed	17949766
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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