Structure of PDB 6pet Chain D Binding Site BS01

Receptor Information

>6pet Chain D (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDA

Ligand information

Ligand ID

G9J

InChI

InChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1

InChIKey

RWKXMXMLZHFKIZ-QFIPXVFZSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
ACDLabs 12.01	CC=1c4c(OC(C=1c2cc(ccc2)O)c3ccc(cc3)I)ccc(c4)O
OpenEye OEToolkits 2.0.6	CC1=C(C(Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O
CACTVS 3.385	CC1=C([CH](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.6	CC1=C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O

Formula

C22 H17 I O3

Name

(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol

ChEMBL

DrugBank

ZINC

PDB chain

6pet Chain D 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	6pet Discovery of a C-8 hydroxychromene as a potent degrader of estrogen receptor alpha with improved rat oral exposure over GDC-0927.
Resolution	2.203 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 F404 I424 H524 L525
Binding residue (residue number reindexed from 1)	L41 T42 A45 E48 F99 I119 H216 L217
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6pet, PDBe:6pet, PDBj:6pet
PDBsum	6pet
PubMed	31311734
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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