Structure of PDB 5t8j Chain A Binding Site BS01

Receptor Information

>5t8j Chain A (length=249) Species: 9606 (Homo sapiens)

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIA
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

• Ligand ID: 77T
• InChI: InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
• InChIKey: OAXYYUPBCKQHBM-HZMBPMFUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O
  CACTVS 3.385: C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C
  ACDLabs 12.01: C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O
  CACTVS 3.385: C[C@@H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C
  OpenEye OEToolkits 2.0.6: Cc1c(ccc(c1F)C#N)N2CCC(C2C)(C)O
• Formula: C14 H17 F N2 O
• Name: 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
• ChEMBL: CHEMBL4092535
• PDB chain: 5t8j Chain A Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5t8j Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): L704 L707 G708 Q711 M742 F764 M780 L873 T877
• Binding residue (residue number reindexed from 1): L34 L37 G38 Q41 M72 F94 M110 L203 T207
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
  BindingDB: IC50=1.000000nM,EC50=0.290000nM

External links

• PDB: RCSB:5t8j, PDBe:5t8j, PDBj:5t8j
• PDBsum: 5t8j
• PubMed: 28363748
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)