Structure of PDB 2pit Chain A Binding Site BS01

Receptor Information

>2pit Chain A (length=250) Species: 9606 (Homo sapiens)

CQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKW
AKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDL
VFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPV
DGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQP
IARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

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:
  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
• ChEMBL: CHEMBL27769
• DrugBank: DB02901
• ZINC: ZINC000003814360
• PDB chain: 2pit Chain A Residue 931

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pit A surface on the androgen receptor that allosterically regulates coactivator binding.
• Resolution: 1.76 Å
• Binding residue (original residue number in PDB): L704 N705 M745 M749 F764 T877
• Binding residue (residue number reindexed from 1): L36 N37 M77 M81 F96 T209
• Annotation score: 4
• Binding affinity: BindingDB: IC50=>10000nM,EC50=6nM,Ki=0.2nM

External links

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