Structure of PDB 2ama Chain A Binding Site BS01

Receptor Information

>2ama Chain A (length=243) Species: 9606 (Homo sapiens)

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIATSCSRRFYQLTKLLDSVQPIARELHQF
TFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

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: 2ama Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ama Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): L704 N705 M745 M749 F764 T877 M895
• Binding residue (residue number reindexed from 1): L34 N35 M75 M79 F94 T201 M219
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
  BindingDB: IC50=>10000nM,EC50=6nM,Ki=0.2nM

External links

• PDB: RCSB:2ama, PDBe:2ama, PDBj:2ama
• PDBsum: 2ama
• PubMed: 16641486
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)