Structure of PDB 6i61 Chain A Binding Site BS01

Receptor Information
>6i61 Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIKLEGKVPMHKLFLEMLEAK
Ligand information
Ligand IDH3W
InChIInChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChIKeyHTVITOHKHWFJKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O
FormulaC16 H18 O2
Namebisphenol-B
ChEMBLCHEMBL371077
DrugBank
ZINCZINC000000394751
PDB chain6i61 Chain A Residue 501 [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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PDB6i61 Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L268 E275 M306 L309 Y326 L345 N346 I349 F435 F450
Binding residue
(residue number reindexed from 1)		L35 E42 M73 L76 Y93 L112 N113 I116 F202 F217
Annotation score1
Binding affinityMOAD: Kd=569nM
PDBbind-CN: -logKd/Ki=6.24,Kd=569.0nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6i61, PDBe:6i61, PDBj:6i61
PDBsum6i61
PubMed31127318
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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