Structure of PDB 5cvq Chain A Binding Site BS01

Receptor Information

>5cvq Chain A (length=158) Species: 291331 (Xanthomonas oryzae pv. oryzae KACC 10331)

MIRDIIRMGDKRLLRVAPQVTNLGSAELHALVSDMFETMGAAHGVGLAAP
QIAVDLQLMVFGFPAVPLTALANAQIEPLSDEMENGWEGCLSIPGLRAVI
PRYRYIRYRGFAPDGSPIEREAEGFHARVVQHEYDHLVGRLYPSRIENFD
TFGFDDVL

Ligand information

• Ligand ID: BB2
• InChI: InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
• InChIKey: XJLATMLVMSFZBN-VYDXJSESSA-N
• SMILES:
  CACTVS 3.341: CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO
  OpenEye OEToolkits 1.5.0: CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO
  ACDLabs 10.04: O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
• Formula: C19 H35 N3 O5
• Name: ACTINONIN;
  2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
• ChEMBL: CHEMBL308333
• DrugBank: DB04310
• ZINC: ZINC000003979014
• PDB chain: 5cvq Chain A Residue 205

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cvq Structure of Xoo1075, a peptide deformylase from Xanthomonas oryzae pv oryzae, in complex with actinonin
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): G44 V45 G46 Q51 W96 E97 G98 C99 L100 R106 R137 H141 E142 H145
• Binding residue (residue number reindexed from 1): G44 V45 G46 Q51 W87 E88 G89 C90 L91 R97 R128 H132 E133 H136
• 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 C90 L91 H132 E133 H136
• Enzyme Commision number: 3.5.1.88: peptide deformylase.

Gene Ontology

Molecular Function

• GO:0042586 peptide deformylase activity

External links

• PDB: RCSB:5cvq, PDBe:5cvq, PDBj:5cvq
• PDBsum: 5cvq
• UniProt: Q5H3Z2