Structure of PDB 3zqt Chain A Binding Site BS02

Receptor Information

>3zqt Chain A (length=250) Species: 469008 (Escherichia coli BL21(DE3))

QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPI
ARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

• Ligand ID: 30Z
• InChI: InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: HCZKYJDFEPMADG-RYUDHWBXSA-N
• SMILES:
  CACTVS 3.385: C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2
  OpenEye OEToolkits 1.9.2: CC(Cc1ccc(c(c1)O)O)C(C)Cc2ccc(c(c2)O)O
  OpenEye OEToolkits 1.9.2: C[C@@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O
  CACTVS 3.385: C[CH](Cc1ccc(O)c(O)c1)[CH](C)Cc2ccc(O)c(O)c2
  ACDLabs 12.01: Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
• Formula: C18 H22 O4
• Name: 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL
• ChEMBL: CHEMBL4756087
• ZINC: ZINC000000056472
• PDB chain: 3zqt Chain A Residue 1920

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zqt Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
• Resolution: 2.29 Å
• Binding residue (original residue number in PDB): F673 N727 L830 E837
• Binding residue (residue number reindexed from 1): F4 N58 L161 E168
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.41,IC50=38.8uM

External links

• PDB: RCSB:3zqt, PDBe:3zqt, PDBj:3zqt
• PDBsum: 3zqt
• PubMed: 22047606
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)