Structure of PDB 4hlw Chain A Binding Site BS01

Receptor Information

>4hlw Chain A (length=244) Species: 9606 (Homo sapiens)

QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIATSCSRRFYQLTKLLDSVQPIARELHQ
FTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

• Ligand ID: TES
• InChI: InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
  CACTVS 3.341: C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
  ACDLabs 10.04: O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
• Formula: C19 H28 O2
• Name: TESTOSTERONE
• ChEMBL: CHEMBL386630
• DrugBank: DB00624
• ZINC: ZINC000118912393
• PDB chain: 4hlw Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hlw Targeting the Binding Function 3 (BF3) Site of the Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzimidazole Derivatives.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): L701 L704 N705 Q711 F764 T877
• Binding residue (residue number reindexed from 1): L32 L35 N36 Q42 F95 T202
• Annotation score: 4
• Binding affinity: BindingDB: IC50=2.7nM,Ki=3.2nM,EC50=1.1nM

External links

• PDB: RCSB:4hlw, PDBe:4hlw, PDBj:4hlw
• PDBsum: 4hlw
• PubMed: 23301637
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)