Structure of PDB 8p3c Chain B Binding Site BS01

Receptor Information

>8p3c Chain B (length=126) Species: 28450 (Burkholderia pseudomallei)

MHHHHHHENLYFQGTVVTTESGLKYEDLTEGSGAEARAGQTVSVHYTGWL
TDGQKFDSSKDRNDPFAFVLGGGMVIKGWDEGVQGMKVGGVRRLTIPPQL
GYGARGAGGVIPPNATLVFEVELLDV

Ligand information

• Ligand ID: WRX
• InChI: InChI=1S/C28H30F2N4O4S/c29-23-10-6-20(7-11-23)16-25(27(35)32-18-22-4-3-14-31-17-22)33-28(36)26-5-1-2-15-34(26)39(37,38)19-21-8-12-24(30)13-9-21/h3-4,6-14,17,25-26H,1-2,5,15-16,18-19H2,(H,32,35)(H,33,36)/t25-,26-/m0/s1
• InChIKey: FCUDWGSHVIZNIL-UIOOFZCWSA-N
• SMILES:
  CACTVS 3.385: Fc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1
  CACTVS 3.385: Fc1ccc(C[CH](NC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccc(F)cc3)C(=O)NCc4cccnc4)cc1
  OpenEye OEToolkits 2.0.7: c1cc(cnc1)CNC(=O)C(Cc2ccc(cc2)F)NC(=O)C3CCCCN3S(=O)(=O)Cc4ccc(cc4)F
  OpenEye OEToolkits 2.0.7: c1cc(cnc1)CNC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H]3CCCCN3S(=O)(=O)Cc4ccc(cc4)F
• Formula: C28 H30 F2 N4 O4 S
• Name: (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
• PDB chain: 8p3c Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p3c Structural dynamics of macrophage infectivity potentiator proteins (MIPs) are differentially modulated by inhibitors and appendage domains
• Resolution: 2.02 Å
• Binding residue (original residue number in PDB): Y33 D44 V62 I63 W66 Y89 V97 I98
• Binding residue (residue number reindexed from 1): Y46 D57 V75 I76 W79 Y102 V110 I111
• 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
• GO:0046872 metal ion binding

Biological Process

• GO:0006457 protein folding

External links

• PDB: RCSB:8p3c, PDBe:8p3c, PDBj:8p3c
• PDBsum: 8p3c
• UniProt: Q63J95