Structure of PDB 2piw Chain A Binding Site BS01

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

DHT

InChI

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

NVKAWKQGWWIWPM-ABEVXSGRSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.341	C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04	O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C

Formula

C19 H30 O2

Name

5-ALPHA-DIHYDROTESTOSTERONE

PDB chain

2piw Chain A Residue 931 [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)	L704 N705 M745 F764 T877
Binding residue (residue number reindexed from 1)	L34 N35 M75 F94 T207
Annotation score	4
Binding affinity	BindingDB: IC50=>10000nM,EC50=6nM,Ki=0.2nM

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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