Structure of PDB 2ax9 Chain A Binding Site BS01

Receptor Information

>2ax9 Chain A (length=238) Species: 9606 (Homo sapiens)

IFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKA
LPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFN
EYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGL
KNQKFFDELRMNYIKELDRIIACSRRFYQLTKLLDSVQPIARELHQFTFD
LLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFH

Ligand information

• Ligand ID: BHM
• InChI: InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
• InChIKey: QDSWNDMHSBZXKX-JTQLQIEISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
  OpenEye OEToolkits 1.5.0: C[C@](CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
  CACTVS 3.341: C[C](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
  CACTVS 3.341: C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
  ACDLabs 10.04: O=C(Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F)C(O)(C)CBr
• Formula: C11 H10 Br F3 N2 O4
• Name: (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
• ChEMBL: CHEMBL296323
• DrugBank: DB07454
• ZINC: ZINC000013581050
• PDB chain: 2ax9 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ax9 Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): L704 N705 L707 G708 Q711 W741 M745 V746 M749 F764 T877
• Binding residue (residue number reindexed from 1): L33 N34 L36 G37 Q40 W70 M74 V75 M78 F93 T198
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.3nM
  PDBbind-CN: -logKd/Ki=9.52,Ki=0.3nM
  BindingDB: Ki=0.3nM

External links

• PDB: RCSB:2ax9, PDBe:2ax9, PDBj:2ax9
• PDBsum: 2ax9
• PubMed: 16129672
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)