Structure of PDB 2piw Chain A Binding Site BS03

Receptor Information

>2piw Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIA
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

Ligand ID

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

Software	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

PDB chain

2piw Chain A Residue 933 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2piw A surface on the androgen receptor that allosterically regulates coactivator binding.
Resolution	2.58 Å
Binding residue (original residue number in PDB)	I672 G724 N727 E829 N833 Y834
Binding residue (residue number reindexed from 1)	I2 G54 N57 E159 N163 Y164
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

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

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