Structure of PDB 8baj Chain A Binding Site BS01

Receptor Information

>8baj Chain A (length=127) Species: 9606 (Homo sapiens)

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NSKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKG

Ligand information

• Ligand ID: 9QN
• InChI: InChI=1S/C21H23Cl2N3O4S/c22-15-8-16(23)10-18(9-15)31(29,30)26-19-5-3-6-20(26)21(28)25(11-14(19)13-27)12-17-4-1-2-7-24-17/h1-2,4,7-10,14,19-20,27H,3,5-6,11-13H2/t14-,19-,20+/m1/s1
• InChIKey: SLQCBVGDPHQIBY-XMCHAPAWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccnc(c1)CN2CC(C3CCCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO
  OpenEye OEToolkits 2.0.6: c1ccnc(c1)CN2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO
  CACTVS 3.385: OC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
  CACTVS 3.385: OC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4
• Formula: C21 H23 Cl2 N3 O4 S
• Name: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• PDB chain: 8baj Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8baj Binding pocket stabilization by high-throughput screening of yeast display libraries.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): Y47 F57 D58 F67 V76 I77 W80 Y103 S108 K111 F120
• Binding residue (residue number reindexed from 1): Y45 F55 D56 F65 V74 I75 W78 Y101 S106 K109 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:8baj, PDBe:8baj, PDBj:8baj
• PDBsum: 8baj
• PubMed: 36419931
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)