Structure of PDB 5krl Chain A Binding Site BS02

Receptor Information

>5krl Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

6WR

InChI

InChI=1S/C15H17ClO2/c16-14-8-11(17)3-5-12(14)9-1-4-13-10(7-9)2-6-15(13)18/h1,3,5,8,10,13,15,17-18H,2,4,6-7H2/t10-,13+,15+/m1/s1

InChIKey

QQVIWGFCZXIXCJ-DGFSRKRXSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(c(cc1O)Cl)C2=CCC3C(C2)CCC3O
CACTVS 3.385	O[CH]1CC[CH]2CC(=CC[CH]12)c3ccc(O)cc3Cl
OpenEye OEToolkits 2.0.5	c1cc(c(cc1O)Cl)C2=CC[C@H]3[C@@H](C2)CC[C@@H]3O
CACTVS 3.385	O[C@H]1CC[C@@H]2CC(=CC[C@H]12)c3ccc(O)cc3Cl

Formula

C15 H17 Cl O2

Name

(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

PDB chain

5krl Chain A Residue 601 [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	5krl Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	E353 G521 H524
Binding residue (residue number reindexed from 1)	E49 G209 H212
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5krl, PDBe:5krl, PDBj:5krl
PDBsum	5krl
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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