Structure of PDB 2piw Chain A Binding Site BS02

Receptor Information

>2piw Chain A (length=248) Species: 9606 (Homo sapiens)

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIA
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

• Ligand ID: T3
• InChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
• InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O
  CACTVS 3.341: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
  CACTVS 3.341: N[CH](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
• Formula: C15 H12 I3 N O4
• Name: 3,5,3'TRIIODOTHYRONINE;
  T3;
  THYROID HORMONE;
  LIOTHYRONINE
• ChEMBL: CHEMBL1544
• DrugBank: DB00279
• ZINC: ZINC000003830999
• PDB chain: 2piw Chain A Residue 932

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2piw A surface on the androgen receptor that allosterically regulates coactivator binding.
• Resolution: 2.58 Å
• Binding residue (original residue number in PDB): V716 M894
• Binding residue (residue number reindexed from 1): V46 M224
• Annotation score: 4

External links

• PDB: RCSB:2piw, PDBe:2piw, PDBj:2piw
• PDBsum: 2piw
• PubMed: 17911242
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)