Structure of PDB 4mus Chain B Binding Site BS03

Receptor Information

>4mus Chain B (length=188) Species: 1353 (Enterococcus gallinarum)

MNTLQLINKNHPLKKNQEPPHLVLAPFSDHDVYLQPEVAKQWERLVRATG
LEKDIRLVSGYRTEKEQRRLWEYSLKENGLAYTKQFVALPGCSEHQIGLA
IDVGLKKQEDDDLICPHFRDSAAADLFMQQMMNYGFILRYPEDKQEITGI
SYEPWHFRYVGLPHSQVITAQKWTLEEYHDYLAQTVRQ

Ligand information

• Ligand ID: 2D8
• 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-WHFBIAKZSA-N
• SMILES:
  CACTVS 3.385: C[CH](N)[P](O)(=O)C[CH](C)C(O)=O
  ACDLabs 12.01: O=P(O)(C(N)C)CC(C(=O)O)C
  CACTVS 3.385: C[C@@H](N)[P](O)(=O)C[C@H](C)C(O)=O
  OpenEye OEToolkits 1.7.6: C[C@@H](CP(=O)([C@@H](C)N)O)C(=O)O
  OpenEye OEToolkits 1.7.6: CC(CP(=O)(C(C)N)O)C(=O)O
• Formula: C6 H14 N O4 P
• Name: (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
• ChEMBL: CHEMBL3350233
• ZINC: ZINC000000024584
• PDB chain: 4mus Chain B Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mus Structural basis for the evolution of vancomycin resistance D,D-peptidases.
• Resolution: 1.675 Å
• Binding residue (original residue number in PDB): R62 F86 A88 S93 H95 D102 I114 E153
• Binding residue (residue number reindexed from 1): R62 F86 A88 S93 H95 D102 I114 E153
• 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:4mus, PDBe:4mus, PDBj:4mus
• PDBsum: 4mus
• PubMed: 24711382
• UniProt: Q9JN36