Structure of PDB 7apt Chain A Binding Site BS01

Receptor Information

>7apt Chain A (length=127) Species: 9606 (Homo sapiens)

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLS
NGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYA
YGSAGSLPKIPSNATLFFEIELLDFKG

Ligand information

• Ligand ID: RRZ
• InChI: InChI=1S/C18H20Cl2N2O5S/c1-2-11-9-21(10-17(23)24)18(25)16-5-3-4-15(11)22(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H,23,24)/t11-,15+,16-/m0/s1
• InChIKey: CWGQECKQFWBWHJ-XZJROXQQSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CC(=O)O
  CACTVS 3.385: OC(=O)CN1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O
  CACTVS 3.385: OC(=O)CN1C[C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O
  OpenEye OEToolkits 2.0.7: C=CC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)CC(=O)O
• Formula: C18 H20 Cl2 N2 O5 S
• Name: 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid;
  ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid
• ChEMBL: CHEMBL4072643
• PDB chain: 7apt Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7apt Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
• Resolution: 1.131 Å
• Binding residue (original residue number in PDB): Y57 F67 D68 V86 I87 W90 Y113 S118 K121 F130
• Binding residue (residue number reindexed from 1): Y45 F55 D56 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:7apt, PDBe:7apt, PDBj:7apt
• PDBsum: 7apt
• PubMed: 34820091
• UniProt: Q13451|FKBP5_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP5 (Gene Name=FKBP5)