Structure of PDB 8chn Chain A Binding Site BS01

Receptor Information

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

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKGE

Ligand information

• Ligand ID: UUI
• InChI: InChI=1S/C22H24Cl2N4O2S/c1-2-15-13-27(14-18-6-3-4-9-26-18)22(29)21-8-5-7-20(15)28(21)31(25,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21,25H,1,5,7-8,13-14H2/t15-,20+,21-,31-/m0/s1
• InChIKey: CQIWVXGAJXNGRQ-BJHMJODQSA-N
• SMILES:
  CACTVS 3.385: Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
  OpenEye OEToolkits 2.0.7: C=CC1CN(C(=O)C2CCCC1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4
  CACTVS 3.385: Clc1cc(Cl)cc(c1)[S@@](=N)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4
  OpenEye OEToolkits 2.0.7: C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4
• Formula: C22 H24 Cl2 N4 O2 S
• Name: (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• PDB chain: 8chn Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8chn Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
• Resolution: 0.99 Å
• Binding residue (original residue number in PDB): Y47 F57 D58 F67 V76 I77 W80 Y103 S108 F120
• Binding residue (residue number reindexed from 1): Y45 F55 D56 F65 V74 I75 W78 Y101 S106 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:8chn, PDBe:8chn, PDBj:8chn
• PDBsum: 8chn
• PubMed: 37772190
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)