Structure of PDB 6iky Chain A Binding Site BS01

Receptor Information

>6iky Chain A (length=160) Species: 291331 (Xanthomonas oryzae pv. oryzae KACC 10331)

MIRDIIRMGDKRLLRVAPQVTNLGSAELHALVSDMFETMGAAHGVGLAAP
QIAVDLQLMVFGFEAPAVPLTALANAQIEPLSDEMENGWEGCLSIPGLRA
VIPRYRYIRYRGFAPDGSPIEREAEGFHARVVQHEYDHLVGRLYPSRIEN
FDTFGFDDVL

Ligand information

• Ligand ID: K2U
• InChI: InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1
• InChIKey: OBXQOECJZPGJTO-SJLPKXTDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)CC(CC(=O)O)C(O)SCc2ccccc2
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C[C@H](CC(=O)O)[C@H](O)SCc2ccccc2
  CACTVS 3.385: O[C@H](SCc1ccccc1)[C@@H](CC(O)=O)Cc2ccccc2
  CACTVS 3.385: O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2
• Formula: C18 H20 O3 S
• Name: (3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
• PDB chain: 6iky Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6iky FBIs complex structure of peptide deformylase from Xanthomonas oryzae pv. oryzae
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): G44 V45 G46 Q51 G98 A99 H141 E142 H145
• Binding residue (residue number reindexed from 1): G44 V45 G46 Q51 G91 A92 H134 E135 H138
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G46 Q51 C99 L100 H141 E142 H145
• Catalytic site (residue number reindexed from 1): G46 Q51 C92 L93 H134 E135 H138
• Enzyme Commision number: 3.5.1.88: peptide deformylase.

Gene Ontology

Molecular Function

• GO:0042586 peptide deformylase activity

External links

• PDB: RCSB:6iky, PDBe:6iky, PDBj:6iky
• PDBsum: 6iky
• UniProt: Q5H3Z2