Structure of PDB 4kmb Chain 1 Binding Site BS01

Receptor Information

>4kmb Chain 1 (length=149) Species: 10116 (Rattus norvegicus)

AIEVKLANMEAEINTLKSKLELTNKLHAFSMGKKSGKKFFVTNHERMPFS
KVKALCSELRGTVAIPRNAEENKAIQEVAKTSAFLGITDEVTEGQFMYVT
GGRLTYSNWKKDEPNDHGSGEDCVTIVDNGLWNDISCQKKKTAVCEFPA

Ligand information

• Ligand ID: MAG
• InChI: InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1
• InChIKey: ZEVOCXOZYFLVKN-JGKVKWKGSA-N
• SMILES:
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
  CACTVS 3.341: CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
  ACDLabs 10.04: O=C(NC1C(O)C(O)C(OC1OC)CO)C
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1OC)CO)O)O
• Formula: C9 H17 N O6
• Name: methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
  BETA-METHYL-N-ACETYL-D-GLUCOSAMINE;
  methyl 2-acetamido-2-deoxy-beta-D-glucoside;
  methyl 2-acetamido-2-deoxy-D-glucoside;
  methyl 2-acetamido-2-deoxy-glucoside
• DrugBank: DB04426
• ZINC: ZINC000005234411
• PDB chain: 4kmb Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kmb Structure of a selectin-like mutant of mannose-binding protein complexed with sialylated and sulfated Lewis(x) oligosaccharides.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): N187 H189
• Binding residue (residue number reindexed from 1): N115 H117
• Annotation score: 1

External links

• PDB: RCSB:4kmb, PDBe:4kmb, PDBj:4kmb
• PDBsum: 4kmb
• PubMed: 9033386
• UniProt: P19999|MBL1_RAT Mannose-binding protein A (Gene Name=Mbl1)