Structure of PDB 1g50 Chain C Binding Site BS01

Receptor Information

>1g50 Chain C (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQR
LAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAH

Ligand information

Ligand ID

EST

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

InChIKey

VOXZDWNPVJITMN-ZBRFXRBCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04	Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C

Formula

C18 H24 O2

Name

ESTRADIOL

PDB chain

1g50 Chain C Residue 2600 [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	1g50 Overexpression, Purification, and Crystal Structure of Native ER alpha LBD
Resolution	2.9 Å
Binding residue (original residue number in PDB)	E2353 L2387 M2388 L2391 F2404 G2521 H2524 L2525
Binding residue (residue number reindexed from 1)	E50 L84 M85 L88 F101 G218 H221 L222
Annotation score	4
Binding affinity	BindingDB: IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1g50, PDBe:1g50, PDBj:1g50
PDBsum	1g50
PubMed	11437591
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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