Structure of PDB 4knl Chain D Binding Site BS02

Receptor Information

>4knl Chain D (length=204) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325)

LPKYKPQVNSSINDYICKNNLKAPKIEEDYTSYFPKYAYRNGVGRPEGIV
VHDTANDRSTINGEISYMKNNYQNAFVHAFVDGDRIIETAPTDYLSWGVG
AVGNPRFINVEIVHTHDYASFARSMNNYADYAATQLQYYGLKPDSAEYDG
NGTVWTHYAVSKYLGGTDHADPHGYLRSHNYSYDQLYDLINEKYLIKMGK
VAPW

Ligand information

• Ligand ID: MUB
• InChI: InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1
• InChIKey: MNLRQHMNZILYPY-MDMHTWEWSA-N
• SMILES:
  CACTVS 3.341: C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O
  ACDLabs 10.04: O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C
  CACTVS 3.341: C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
• Formula: C11 H19 N O8
• Name: N-acetyl-alpha-muramic acid;
  N-acetyl-muramic acid;
  N-ACETYLMURAMIC ACID
• ChEMBL: CHEMBL1234516
• ZINC: ZINC000003861769
• PDB chain: 4knl Chain G Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4knl Structure-function analysis of Staphylococcus aureus amidase reveals the determinants of peptidoglycan recognition and cleavage.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): T267 N269 E277 E324 H382
• Binding residue (residue number reindexed from 1): T54 N56 E64 E111 H169
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.96: mannosyl-glycoprotein endo-beta-N-acetylglucosaminidase.
  3.5.1.28: N-acetylmuramoyl-L-alanine amidase.

Gene Ontology

Molecular Function

• GO:0008745 N-acetylmuramoyl-L-alanine amidase activity

Biological Process

• GO:0009253 peptidoglycan catabolic process

External links

• PDB: RCSB:4knl, PDBe:4knl, PDBj:4knl
• PDBsum: 4knl
• PubMed: 24599952
• UniProt: Q2FZK7|ATL_STAA8 Bifunctional autolysin (Gene Name=atl)