Structure of PDB 2qr9 Chain B Binding Site BS02

Receptor Information
>2qr9 Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH
Ligand information
Ligand IDHZ3
InChIInChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
InChIKeyCRLQCBACIMUGDZ-BGYRXZFFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
CACTVS 3.341COC(=O)C1=C([C@H]2O[C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
OpenEye OEToolkits 1.5.0COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
OpenEye OEToolkits 1.5.0COC(=O)C1=C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
ACDLabs 10.04O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1ccc(O)cc1)c3ccc(O)cc3
FormulaC22 H18 O7
Namedimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
ChEMBLCHEMBL1213270
DrugBankDB07932
ZINCZINC000016052474
PDB chain2qr9 Chain B Residue 1 [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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PDB2qr9 NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M343 L346 T347 E353 F404 M421 L428 H524
Binding residue
(residue number reindexed from 1)		M38 L41 T42 E48 F99 M116 L123 H216
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2qr9, PDBe:2qr9, PDBj:2qr9
PDBsum2qr9
PubMed18344977
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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