Structure of PDB 5kct Chain A Binding Site BS02

Receptor Information

>5kct 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]

KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

OB7

InChI

InChI=1S/C26H24ClNO5S/c1-2-28(19-9-7-18(27)8-10-19)34(31,32)23-15-22-24(16-3-11-20(29)12-4-16)25(26(23)33-22)17-5-13-21(30)14-6-17/h3-14,22-23,26,29-30H,2,15H2,1H3/t22-,23+,26+/m1/s1

InChIKey

NQOVQKVPQWLWNF-UMFSSWHCSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c1(O)ccc(cc1)C3=C(c2ccc(cc2)O)C4OC3C(C4)S(=O)(N(CC)c5ccc(cc5)Cl)=O
OpenEye OEToolkits 1.9.2	CCN(c1ccc(cc1)Cl)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
OpenEye OEToolkits 1.9.2	CCN(c1ccc(cc1)Cl)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5

Formula

C26 H24 Cl N O5 S

Name

(1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

PDB chain

5kct 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	5kct Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	M343 L346 T347 A350 E353 M388 F404 G420 M421 I424 F425 L428 H524 L525 L540
Binding residue (residue number reindexed from 1)	M41 L44 T45 A48 E51 M86 F102 G118 M119 I122 F123 L126 H212 L213 L228
Annotation score	1
Binding affinity	MOAD: ic50=0.43uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5kct, PDBe:5kct, PDBj:5kct
PDBsum	5kct
PubMed	27870835
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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