Structure of PDB 8cch Chain A Binding Site BS01

Receptor Information

>8cch Chain A (length=128) Species: 9606 (Homo sapiens)

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE

Ligand information

• Ligand ID: U8C
• InChI: InChI=1S/C37H45NO8S/c1-43-31-19-17-25(22-32(31)44-2)16-18-30(27-12-8-13-28(23-27)45-24-34(39)40)46-37(42)29-14-6-7-20-38(29)36(41)35(33-15-9-21-47-33)26-10-4-3-5-11-26/h8-9,12-13,15,17,19,21-23,26,29-30,35H,3-7,10-11,14,16,18,20,24H2,1-2H3,(H,39,40)/t29-,30+,35+/m0/s1
• InChIKey: YHWSKQSORLKYDT-CMKKOEAFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4cccs4)C5CCCCC5
  CACTVS 3.385: COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4sccc4)c5cccc(OCC(O)=O)c5)cc1OC
  CACTVS 3.385: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sccc4)c5cccc(OCC(O)=O)c5)cc1OC
  OpenEye OEToolkits 2.0.7: COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4cccs4)C5CCCCC5
• Formula: C37 H45 N O8 S
• Name: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
• PDB chain: 8cch Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cch Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): Y57 G59 K60 D68 F77 G84 Q85 V86 I87 W90 Y113 F130
• Binding residue (residue number reindexed from 1): Y45 G47 K48 D56 F65 G72 Q73 V74 I75 W78 Y101 F118
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.2.1.8: peptidylprolyl isomerase.

Gene Ontology

Molecular Function

• GO:0003755 peptidyl-prolyl cis-trans isomerase activity

External links

• PDB: RCSB:8cch, PDBe:8cch, PDBj:8cch
• PDBsum: 8cch
• PubMed: 37058391
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)