Structure of PDB 4q36 Chain A Binding Site BS01

Receptor Information

>4q36 Chain A (length=323) Species: 1867 (Actinoplanes teichomyceticus)

MDPETVRIALGLEERTAAWLTELDELGPPAEPVRLPRGEEARDLLRRLEV
PELDAEEIVAAAPDPDRDPALWWLLERTHHAIVRHMGDHRAKPRGGPPLP
YEGGAAARYFHVYVFLATVPAVRRFHAERGIPDEVGWETLTQLGELVAIH
RRKYGQGGMNMQWWTTYHLRGILYRLGRLQFSLATGKDGTPHLGLHVPEW
GGPLLPKAYDESLHRARPFFDRHFPEHGARVAWGSSWMLDPQLEEYLTED
SNIIQLARFWTLTDSAPEPGNADGDSSILEFVFRYNGQPLDELPQRSSLE
RAVIAHLKAGRHWHMRTGFVKLP

Ligand information

• Ligand ID: GCS
• InChI: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
• InChIKey: MSWZFWKMSRAUBD-QZABAPFNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
  CACTVS 3.341: N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)N)O)O)O
  CACTVS 3.341: N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1N)CO
• Formula: C6 H13 N O5
• Name: 2-amino-2-deoxy-beta-D-glucopyranose;
  beta-D-glucosamine;
  2-amino-2-deoxy-beta-D-glucose;
  2-amino-2-deoxy-D-glucose;
  2-amino-2-deoxy-glucose;
  D-GLUCOSAMINE
• ChEMBL: CHEMBL234432
• ZINC: ZINC000003860468
• PDB chain: 4q36 Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4q36 Multiple complexes of long aliphatic N-acyltransferases lead to synthesis of 2,6-diacylated/2-acyl-substituted glycopeptide antibiotics, effectively killing vancomycin-resistant enterococcus
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): W163 W164 H196 F281
• Binding residue (residue number reindexed from 1): W163 W164 H196 F281
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.3.1.-

Gene Ontology

Molecular Function

• GO:0016757 glycosyltransferase activity

External links

• PDB: RCSB:4q36, PDBe:4q36, PDBj:4q36
• PDBsum: 4q36
• PubMed: 25095906
• UniProt: Q70AY4