Structure of PDB 2axa Chain A Binding Site BS01

Receptor Information

>2axa Chain A (length=238) Species: 9606 (Homo sapiens)

IFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKA
LPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFN
EYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGL
KNQKFFDELRMNYIKELDRIIACSRRFYQLTKLLDSVQPIARELHQFTFD
LLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFH

Ligand information

• Ligand ID: FHM
• InChI: InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
• InChIKey: KJMFOTCDISOHDX-INIZCTEOSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
  CACTVS 3.341: C[C](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
  CACTVS 3.341: C[C@](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: C[C@](COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
  ACDLabs 10.04: FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(F)cc2)C
• Formula: C17 H14 F4 N2 O5
• Name: S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
• ChEMBL: CHEMBL124718
• DrugBank: DB07769
• ZINC: ZINC000003991694
• PDB chain: 2axa Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2axa Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): L704 N705 Q711 W741 M742 M745 V746 M749 F764 T877 M895 I899
• Binding residue (residue number reindexed from 1): L33 N34 Q40 W70 M71 M74 V75 M78 F93 T198 M216 I220
• Annotation score: 1
• Binding affinity: MOAD: Ki=6.1nM
  BindingDB: Ki=6.1nM

External links

• PDB: RCSB:2axa, PDBe:2axa, PDBj:2axa
• PDBsum: 2axa
• PubMed: 16129672
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)