Structure of PDB 1xow Chain A Binding Site BS02

Receptor Information

>1xow Chain A (length=243) Species: 9606 (Homo sapiens)

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIATSCSRRFYQLTKLLDSVQPIARELHQF
TFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

• Ligand ID: R18
• InChI: InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
• InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
• SMILES:
  CACTVS 3.341: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
  ACDLabs 10.04: O=C4C=C3C(=C2C=CC1(C(CCC1(O)C)C2CC3)C)CC4
  CACTVS 3.341: C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12C
  OpenEye OEToolkits 1.5.0: CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O
  OpenEye OEToolkits 1.5.0: C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O
• Formula: C19 H24 O2
• Name: (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE;
  METHYLTRIENOLONE;
  17BETA-HYDROXY-17METHYL-19NORANDROSTA-4,9,11-TRIEN-3-ONE;
  R1881
• ChEMBL: CHEMBL166444
• DrugBank: DB02998
• ZINC: ZINC000003814420
• PDB chain: 1xow Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xow Structural basis for androgen receptor interdomain and coactivator interactions suggests a transition in nuclear receptor activation function dominance
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): L704 N705 Q711 M745 M749 F764 T877
• Binding residue (residue number reindexed from 1): L34 N35 Q41 M75 M79 F94 T201
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.28,Kd=0.52nM
  BindingDB: Kd=0.99nM,IC50=0.302000nM,EC50=0.013000nM,Ki=0.400000nM

External links

• PDB: RCSB:1xow, PDBe:1xow, PDBj:1xow
• PDBsum: 1xow
• PubMed: 15525515
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)