Structure of PDB 6wok Chain A Binding Site BS02

Receptor Information
>6wok Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDSMMGLLTNLADRELVHMINWAKR
VPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTSLE
EKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNK
GMEHLYSMKCKNVVPSYDLLLEMLD
Ligand information
Ligand IDG9J
InChIInChI=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
InChIKeyRWKXMXMLZHFKIZ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
ACDLabs 12.01CC=1c4c(OC(C=1c2cc(ccc2)O)c3ccc(cc3)I)ccc(c4)O
OpenEye OEToolkits 2.0.6CC1=C(C(Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O
CACTVS 3.385CC1=C([CH](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.6CC1=C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O
FormulaC22 H17 I O3
Name(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol
ChEMBL
DrugBank
ZINC
PDB chain6wok Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6wok Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer.
Resolution2.309 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 M388 F404 M421 I424 G521
Binding residue
(residue number reindexed from 1)		L33 T34 A37 M75 F91 M108 I111 G201
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6wok, PDBe:6wok, PDBj:6wok
PDBsum6wok
PubMed32551022
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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