Structure of PDB 8ccf Chain A Binding Site BS01

Receptor Information

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

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE

Ligand information

• Ligand ID: UC0
• InChI: InChI=1S/C34H38ClNO8S/c1-4-8-25(30-16-17-31(35)45-30)33(39)36-18-6-5-11-26(36)34(40)44-27(23-9-7-10-24(20-23)43-21-32(37)38)14-12-22-13-15-28(41-2)29(19-22)42-3/h4,7,9-10,13,15-17,19-20,25-27H,1,5-6,8,11-12,14,18,21H2,2-3H3,(H,37,38)/t25-,26+,27-/m1/s1
• InChIKey: NEIWCSGIZZQIHO-KWXIBIRDSA-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](CC=C)c4ccc(s4)Cl
  CACTVS 3.385: COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](CC=C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
  OpenEye OEToolkits 2.0.7: COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)c4ccc(s4)Cl
  CACTVS 3.385: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC=C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
• Formula: C34 H38 Cl N O8 S
• Name: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
• PDB chain: 8ccf Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ccf Structure-Based Discovery of a New Selectivity-Enabling Motif for the FK506-Binding Protein 51.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y57 G59 K60 F77 G84 Q85 V86 I87 W90 Y113
• Binding residue (residue number reindexed from 1): Y45 G47 K48 F65 G72 Q73 V74 I75 W78 Y101
• 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:8ccf, PDBe:8ccf, PDBj:8ccf
• PDBsum: 8ccf
• PubMed: 37058391
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)