Structure of PDB 5jmm Chain B Binding Site BS02

Receptor Information
>5jmm Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDQSO
InChIInChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
InChIKeyWUADCCWRTIWANL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O
CACTVS 3.341COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(OC)cc2)cc(O)cc3O
FormulaC16 H12 O5
Name5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one;
Biochanin A
ChEMBLCHEMBL131921
DrugBankDB15334
ZINCZINC000018847037
PDB chain5jmm Chain B Residue 601 [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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PDB5jmm Crystal structure of hERa-LBD (Y537S) in complex with biochanin A
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M343 E353 L387 L391 F404 M421 H524 L525
Binding residue
(residue number reindexed from 1)		M40 E50 L84 L88 F101 M118 H211 L212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5jmm, PDBe:5jmm, PDBj:5jmm
PDBsum5jmm
PubMed
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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