Structure of PDB 9eud Chain A Binding Site BS01

Receptor Information

>9eud Chain A (length=121) Species: 9606 (Homo sapiens)

EQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDS
SHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSL
PKIPSNATLFFEIELLDFKGE

Ligand information

• Ligand ID: A1H7G
• InChI: InChI=1S/C30H43N3O6/c1-20(2)33-18-21(17-31-33)19-39-30(35)24-13-9-10-14-32(24)29(34)27(22-11-7-6-8-12-22)23-15-25(36-3)28(38-5)26(16-23)37-4/h15-18,20,22,24,27H,6-14,19H2,1-5H3/t24-,27-/m0/s1
• InChIKey: UJDKLVXYTQFNCX-IGKIAQTJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)n1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
  OpenEye OEToolkits 2.0.7: CC(C)n1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
  CACTVS 3.385: COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)C(C)C
  CACTVS 3.385: COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(c4)C(C)C
• Formula: C30 H43 N3 O6
• Name: (1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
• PDB chain: 9eud Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9eud 1,4-Pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile.
• Resolution: 2.022 Å
• Binding residue (original residue number in PDB): Y57 K60 D68 F77 V86 W90 Y113 F130
• Binding residue (residue number reindexed from 1): Y38 K41 D49 F58 V67 W71 Y94 F111
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.2.1.8: peptidylprolyl isomerase.

External links

• PDB: RCSB:9eud, PDBe:9eud, PDBj:9eud
• PDBsum: 9eud
• PubMed: 38818693
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)