Structure of PDB 8bje Chain A Binding Site BS01

Receptor Information

>8bje Chain A (length=133) Species: 446 (Legionella pneumophila)

KKADENKVKGEAFLTENKNKPGVVVLPSGLQYKVINSGNGVKPGKSDTVT
VEYTGRLIDGTVFDSTEKTGKPATFQVSQVIPGWTEALQLMPAGSTWEIY
VPSGLAYGPRSVGGPIGPNETLIFKIHLISVKK

Ligand information

• Ligand ID: WRL
• InChI: InChI=1S/C22H25Cl2N3O4S/c1-14(19-5-2-3-8-25-19)26-12-15(13-28)20-6-4-7-21(22(26)29)27(20)32(30,31)18-10-16(23)9-17(24)11-18/h2-3,5,8-11,14-15,20-21,28H,4,6-7,12-13H2,1H3/t14-,15+,20+,21-/m0/s1
• InChIKey: UHJFWSJLAJJMIN-RSMHBEIYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO
  OpenEye OEToolkits 2.0.7: CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO
  CACTVS 3.385: C[CH](N1C[CH](CO)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4ccccn4
  CACTVS 3.385: C[C@H](N1C[C@H](CO)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4ccccn4
• Formula: C22 H25 Cl2 N3 O4 S
• Name: (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
• PDB chain: 8bje Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bje Legionella pneumophila macrophage infectivity potentiator protein appendage domains modulate protein dynamics and inhibitor binding.
• Resolution: 1.49 Å
• Binding residue (original residue number in PDB): Y54 F64 D65 F76 V81 I82 W85 Y108 F125
• Binding residue (residue number reindexed from 1): Y53 F63 D64 F75 V80 I81 W84 Y107 F124
• 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

Biological Process

• GO:0006457 protein folding

External links

• PDB: RCSB:8bje, PDBe:8bje, PDBj:8bje
• PDBsum: 8bje
• PubMed: 37633566
• UniProt: Q5ZXE0|MIP_LEGPH Outer membrane protein MIP (Gene Name=mip)