Structure of PDB 5kws Chain A Binding Site BS01

Receptor Information

>5kws Chain A (length=307) Species: 214092 (Yersinia pestis CO92)

AETRIGVTIYKYDDNFMSVVRKAIEKDAKASPEITLLMNDSQNDQSKQND
QIDVLLAKGVKALAINLVDPAAAPVVIDKARSNDIPIVFYNKEPSRKALD
SYDKAYYVGTDSKESGVIQGELIAKHWQANPEWDLNKDGKIQFVLLKGEP
GHPDAEARTTYVIKTLNEKGLPTQQLQLDTAMWDTAQAKDKMDAWLSGPN
ANKIEVVIANNDAMAMGAVEALKAHNKTSVPVFGVDALPEALALVKSGQM
AGTVLNDANNQAKATFDLAKNLAAGKPAAEGTTWKIENKIVRIPYVGVDK
DNLAEFT

Ligand information

• Ligand ID: BGC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 5kws Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kws Crystal Structure of Galactose Binding Protein from Yersinia pestis in the Complex with beta D Glucose
• Resolution: 1.316 Å
• Binding residue (original residue number in PDB): D14 N91 K92 H152 D154 R158 W183 N211 D236 N256
• Binding residue (residue number reindexed from 1): D14 N91 K92 H152 D154 R158 W183 N211 D236 N256
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

External links

• PDB: RCSB:5kws, PDBe:5kws, PDBj:5kws
• PDBsum: 5kws
• UniProt: Q8D072