Structure of PDB 4oil Chain A Binding Site BS02

Receptor Information

>4oil Chain A (length=242) Species: 9606 (Homo sapiens)

QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSAMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIASCSRRFYQLTKLLDSVQPIARELHQF
AFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

• Ligand ID: HFT
• InChI: InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
• InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
  ACDLabs 10.04: FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(C)C
  OpenEye OEToolkits 1.5.0: CC(C)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
• Formula: C11 H11 F3 N2 O4
• Name: HYDROXYFLUTAMIDE;
  2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)PROPANAMIDE;
  HYDROXYNIPHTHOLIDE
• ChEMBL: CHEMBL491
• ZINC: ZINC000004655055
• PDB chain: 4oil Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4oil Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
• Resolution: 2.51 Å
• Binding residue (original residue number in PDB): L704 N705 L707 Q711 M745 V746 M749 R752 F764 M787
• Binding residue (residue number reindexed from 1): L35 N36 L38 Q42 M76 V77 M80 R83 F95 M118
• Annotation score: 1
• Binding affinity: BindingDB: IC50=26nM,Ki=43nM

External links

• PDB: RCSB:4oil, PDBe:4oil, PDBj:4oil
• PDBsum: 4oil
• PubMed: 25091737
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)