Structure of PDB 4muq Chain A Binding Site BS02

Receptor Information

>4muq Chain A (length=251) Species: 1351 (Enterococcus faecalis)

GMMKTIELEKEEIYCGNLLLVNKNYPLRDNNVKGLVPADIRFPNILMKRD
VANVLQLIFEKISAGNSIVPVSGYRSLEEQTAIYDGSLKDNGEDFTRKYV
ALPNHSEHQTGLAIDLGLNKKDIDFIRPDFPYDGICDEFRRAAPDYGFTQ
RYARDKEEITGISHEPWHFRYVGYPHSKIMQENGFSLEEYTQFIKAYLED
NKYLFEQAHRAEIEIYYVPAKDDKTLIKIPENCVYQISGNNIDGFVVTIW
R

Ligand information

• Ligand ID: LY0
• InChI: InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5+/m0/s1
• InChIKey: XXVGIEKADYFHOF-CRCLSJGQSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C[C@@H](C[P@](=O)([C@H](C)N)O)C(=O)O
  CACTVS 3.352: C[CH](N)[P](O)(=O)C[CH](C)C(O)=O
  CACTVS 3.352: C[C@H](N)[P](O)(=O)C[C@H](C)C(O)=O
  OpenEye OEToolkits 1.7.0: CC(CP(=O)(C(C)N)O)C(=O)O
• Formula: C6 H14 N O4 P
• Name: (2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
• ZINC: ZINC000025109103
• PDB chain: 4muq Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4muq Structural basis for the evolution of vancomycin resistance D,D-peptidases.
• Resolution: 1.364 Å
• Binding residue (original residue number in PDB): R74 Y98 A100 S105 H107 D114 I125 Y151 E164 W166
• Binding residue (residue number reindexed from 1): R75 Y99 A101 S106 H108 D115 I126 Y152 E165 W167
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004180 carboxypeptidase activity
• GO:0008233 peptidase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:4muq, PDBe:4muq, PDBj:4muq
• PDBsum: 4muq
• PubMed: 24711382
• UniProt: Q9KHL8