Structure of PDB 8ccc Chain A Binding Site BS01

Receptor Information

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

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE

Ligand information

• Ligand ID: UCT
• InChI: InChI=1S/C32H36ClNO8S/c1-20(28-14-15-29(33)43-28)31(37)34-16-5-4-9-24(34)32(38)42-25(22-7-6-8-23(18-22)41-19-30(35)36)12-10-21-11-13-26(39-2)27(17-21)40-3/h6-8,11,13-15,17-18,20,24-25H,4-5,9-10,12,16,19H2,1-3H3,(H,35,36)/t20-,24+,25-/m1/s1
• InChIKey: OIYSSIJKGXDGIE-DCEDVJGZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@H](c1ccc(s1)Cl)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O
  OpenEye OEToolkits 2.0.7: CC(c1ccc(s1)Cl)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O
  CACTVS 3.385: COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
  CACTVS 3.385: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
• Formula: C32 H36 Cl N O8 S
• Name: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)propanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
• PDB chain: 8ccc Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ccc Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): Y57 G59 K60 D68 F77 G84 Q85 V86 I87 W90 Y113 I122
• Binding residue (residue number reindexed from 1): Y45 G47 K48 D56 F65 G72 Q73 V74 I75 W78 Y101 I110
• 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:8ccc, PDBe:8ccc, PDBj:8ccc
• PDBsum: 8ccc
• PubMed: 37058391
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)