Structure of PDB 1ukm Chain B Binding Site BS01

Receptor Information

>1ukm Chain B (length=124) Species: 93050 (Echis multisquamatus)

CPLGWSSFDQHCYKVFEPVKNWTEAEEICMQQHKGSRLASIHSSEEEAFV
SKLASKALKFTSMWIGLNNPWKDCKWEWSDNARFDYKAWKRRPYCTVMVV
KPDRIFWFTRGCEKSVSFVCKFLT

Ligand information

• Ligand ID: NAG
• InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
• InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
  CACTVS 3.370: CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
  CACTVS 3.370: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
  ACDLabs 12.01: O=C(NC1C(O)C(O)C(OC1O)CO)C
  OpenEye OEToolkits 1.7.6: CC(=O)NC1C(C(C(OC1O)CO)O)O
• Formula: C8 H15 N O6
• Name: 2-acetamido-2-deoxy-beta-D-glucopyranose;
  N-acetyl-beta-D-glucosamine;
  2-acetamido-2-deoxy-beta-D-glucose;
  2-acetamido-2-deoxy-D-glucose;
  2-acetamido-2-deoxy-glucose;
  N-ACETYL-D-GLUCOSAMINE
• ChEMBL: CHEMBL447878
• ZINC: ZINC000003983907
• PDB chain: 1ukm Chain B Residue 1022

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ukm Structural characterization of EMS16, an Antagonist of collagen receptor (GPIa/IIa) from the venom of Echis multisquamatus
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): N21 T23 E113
• Binding residue (residue number reindexed from 1): N21 T23 E113
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0038023 signaling receptor activity
• GO:0090729 toxin activity

Biological Process

• GO:0035821 modulation of process of another organism

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1ukm, PDBe:1ukm, PDBj:1ukm
• PDBsum: 1ukm
• PubMed: 14580195
• UniProt: Q7T2Q0|SLB_ECHML Snaclec EMS16 subunit beta