Structure of PDB 2p15 Chain A Binding Site BS02

Receptor Information

>2p15 Chain A (length=242) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYRPFSEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQL
LLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

• Ligand ID: EZT
• InChI: InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24+,25+,26+/m1/s1
• InChIKey: WSMPLUQFTPBNJI-NYFISDDFSA-N
• SMILES:
  CACTVS 3.341: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C=Cc5ccccc5C(F)(F)F
  OpenEye OEToolkits 1.5.0: CC12CCC3c4ccc(cc4CCC3C1CCC2(C=Cc5ccccc5C(F)(F)F)O)O
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\c5ccccc5C(F)(F)F
  ACDLabs 10.04: FC(F)(F)c1ccccc1\C=C\C4(O)CCC5C3C(c2ccc(O)cc2CC3)CCC45C
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(\C=C\c5ccccc5C(F)(F)F)O)O
• Formula: C27 H29 F3 O2
• Name: (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL
• ChEMBL: CHEMBL219585
• ZINC: ZINC000034047731
• PDB chain: 2p15 Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2p15 Structural plasticity in the oestrogen receptor ligand-binding domain.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): M343 L346 E353 L387 F404 V418 M421 I424 F425 H524
• Binding residue (residue number reindexed from 1): M36 L39 E46 L80 F97 V111 M114 I117 F118 H217
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=10.30,Kd=50pM

External links

• PDB: RCSB:2p15, PDBe:2p15, PDBj:2p15
• PDBsum: 2p15
• PubMed: 17468738
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)