Structure of PDB 8chq Chain A Binding Site BS01

Receptor Information

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

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKG

Ligand information

• Ligand ID: UMR
• InChI: InChI=1S/C23H26Cl2N4O2S/c1-3-16-14-28(15-19-7-4-5-10-27-19)23(30)22-9-6-8-21(16)29(22)32(31,26-2)20-12-17(24)11-18(25)13-20/h3-5,7,10-13,16,21-22H,1,6,8-9,14-15H2,2H3/t16-,21+,22-,32-/m0/s1
• InChIKey: DQVUTGFTLVPMDO-WVGZOYKRSA-N
• SMILES:
  CACTVS 3.385: CN=[S](=O)(N1[CH]2CCC[CH]1C(=O)N(C[CH]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4
  CACTVS 3.385: CN=[S@](=O)(N1[C@@H]2CCC[C@H]1C(=O)N(C[C@@H]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4
  OpenEye OEToolkits 2.0.7: CN=[S@@](=O)(c1cc(cc(c1)Cl)Cl)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4
  OpenEye OEToolkits 2.0.7: CN=S(=O)(c1cc(cc(c1)Cl)Cl)N2C3CCCC2C(=O)N(CC3C=C)Cc4ccccn4
• Formula: C23 H26 Cl2 N4 O2 S
• Name: (1S,5S,6R)-10-[S-[3,5-bis(chloranyl)phenyl]-N-methyl-sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
• PDB chain: 8chq Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8chq Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
• Resolution: 1.01 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:8chq, PDBe:8chq, PDBj:8chq
• PDBsum: 8chq
• PubMed: 37772190
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)