Structure of PDB 5tn1 Chain A Binding Site BS02

Receptor Information

>5tn1 Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SKKNSLALSLTADQMVSALLDAEPPILYSEYRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQR
LAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

7FR

InChI

InChI=1S/C27H33NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-25,29H,6,10,12-15H2,1-3H3/b28-26-/t23-,24-,25+,27+/m1/s1

InChIKey

CTWOLQRQVWTFGD-WTQQAOPHSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c1cc3c(cc1O)CCC4C2CCC(\C2(C)CCC34)=N\c5ccc(cc5)C(C)C
OpenEye OEToolkits 2.0.6	CC(C)c1ccc(cc1)/N=C\2/CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C
OpenEye OEToolkits 2.0.6	CC(C)c1ccc(cc1)N=C2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
CACTVS 3.385	CC(C)c1ccc(cc1)N=C2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C
CACTVS 3.385	CC(C)c1ccc(cc1)N=C2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C

Formula

C27 H33 N O

Name

(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol

PDB chain

5tn1 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	5tn1 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.055 Å
Binding residue (original residue number in PDB)	L346 E353 G521 H524
Binding residue (residue number reindexed from 1)	L43 E50 G218 H221
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tn1, PDBe:5tn1, PDBj:5tn1
PDBsum	5tn1
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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