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BioLiP

Structure of PDB 2iog Chain A Binding Site BS01

Receptor Information
>2iog Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHA
Ligand information
Ligand IDIOG
InChIInChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-20-36-18-6-3-7-19-36)22-31(29)35-33(30)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,35,37H,3,6-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1
InChIKeyFACGWONUFWMXPN-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5
ACDLabs 10.04O=C(NC(C)CCc1ccc(O)cc1)Cc5c3ccc(OCCN2CCCCC2)cc3nc5c4ccccc4
CACTVS 3.341C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
OpenEye OEToolkits 1.5.0CC(CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5
CACTVS 3.341C[CH](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3cc(OCCN4CCCCC4)ccc23)c5ccccc5
FormulaC33 H39 N3 O3
NameN-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL-6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE
ChEMBLCHEMBL241303
DrugBank
ZINCZINC000016052186
PDB chain2iog Chain A Residue 600 [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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PDB2iog Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T347 D351 E353 W383 L387 L391 V418 I424 F425 G521 H524 L525 M528 C530 K531
Binding residue
(residue number reindexed from 1)		T39 D43 E45 W75 L79 L83 V110 I116 F117 G213 H216 L217 M220 C222 K223
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
BindingDB: IC50=8nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2iog, PDBe:2iog, PDBj:2iog
PDBsum2iog
PubMed17289385
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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