Structure of PDB 6jfe Chain B Binding Site BS01

Receptor Information

>6jfe Chain B (length=157) Species: 287 (Pseudomonas aeruginosa)

IREILKMGDERLLRIAQPVPSELLGSEELQRLIDDMFETMHHVGGVGLAA
PQIGVDLQLVIFGPAVPPTILLNPRITPLDDEMEEGWEGCLSVPGLRGAV
SRHRRIRYQGLDPQGQPIDRSVEGFHARVVQHECDHLIGRLYPSRITDFS
KFGFTEV

Ligand information

• Ligand ID: K3U
• InChI: InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
• InChIKey: CADIQQIULRUWPM-MRXNPFEDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
  ACDLabs 12.01: O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)CC(CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
  CACTVS 3.385: FC(F)(F)C[CH](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
  CACTVS 3.385: FC(F)(F)C[C@@H](Cc1ccccc1)C(=O)SCC(=O)c2ccccc2
• Formula: C19 H17 F3 O2 S
• Name: S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
• PDB chain: 6jfe Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jfe K2U bound crystal structure of class I type b peptide deformylase from Pseudomonas aeruginosa
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): G48 V49 G50 Q55 E101 G102 C103 L104 H145 E146
• Binding residue (residue number reindexed from 1): G45 V46 G47 Q52 E88 G89 C90 L91 H132 E133
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G50 Q55 C103 L104 H145 E146 H149
• Catalytic site (residue number reindexed from 1): G47 Q52 C90 L91 H132 E133 H136
• Enzyme Commision number: 3.5.1.88: peptide deformylase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0042586 peptide deformylase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006412 translation
• GO:0018206 peptidyl-methionine modification

External links

• PDB: RCSB:6jfe, PDBe:6jfe, PDBj:6jfe
• PDBsum: 6jfe
• UniProt: A0A071LDC0