Structure of PDB 1i37 Chain A Binding Site BS01

Receptor Information

>1i37 Chain A (length=246) Species: 10116 (Rattus norvegicus)

IFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKA
LPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFN
EYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGL
KNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIAR
ELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFH

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: 1i37 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1i37 Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L704 N705 L707 Q711 M745 M749 F764 M780 T877 M895
• Binding residue (residue number reindexed from 1): L33 N34 L36 Q40 M74 M78 F93 M109 T206 M224
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=9.57,Ki=0.27nM
  BindingDB: IC50=3.1nM,EC50=0.97nM,Ki=0.43nM

External links

• PDB: RCSB:1i37, PDBe:1i37, PDBj:1i37
• PDBsum: 1i37
• PubMed: 11320241
• UniProt: P15207|ANDR_RAT Androgen receptor (Gene Name=Ar)