Structure of PDB 5cj6 Chain A Binding Site BS02

Receptor Information

>5cj6 Chain A (length=244) Species: 9606 (Homo sapiens)

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACPTSCSRRFYQLTKLLDSVQPIARELH
QFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

• Ligand ID: 51Y
• InChI: InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
• InChIKey: CXFSVKGROITHRY-TZMCWYRMSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O
  CACTVS 3.385: Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N
  CACTVS 3.385: Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N
  ACDLabs 12.01: c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C
  OpenEye OEToolkits 1.9.2: Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O
• Formula: C14 H17 Cl N2 O
• Name: 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile
• ChEMBL: CHEMBL3764185
• ZINC: ZINC000145331839
• PDB chain: 5cj6 Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cj6 2-Chloro-4-[[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]amino]-3-methyl-benzonitrile: A Transdermal Selective Androgen Receptor Modulator (SARM) for Muscle Atrophy.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): L704 N705 L707 Q711 M745 M749 F764 T877 M895
• Binding residue (residue number reindexed from 1): L34 N35 L37 Q41 M75 M79 F94 T203 M221
• Annotation score: 1
• Binding affinity: MOAD: Ki=2.03nM
  PDBbind-CN: -logKd/Ki=8.69,Ki=2.03nM
  BindingDB: Ki=2.0nM,EC50=0.499000nM

External links

• PDB: RCSB:5cj6, PDBe:5cj6, PDBj:5cj6
• PDBsum: 5cj6
• PubMed: 26683992
• UniProt: P10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)