Structure of PDB 2wq4 Chain A Binding Site BS01

Receptor Information

>2wq4 Chain A (length=134) Species: 216591 (Burkholderia cenocepacia J2315)

PLLSASIVSAPVVTSETYVDIPGLYLDVAKAGIRDGKLQVILNVPTPYAT
GNNFPGIYFAIATNQGVVADGCFTYSSKVPESTGRMPFTLVATIDVGSGV
TFVKGQWKSVRGSAMHIDSYASLSAIWGTAAPSS

Ligand information

• Ligand ID: SFU
• InChI: InChI=1S/C7H14O4Se/c1-3-4(8)5(9)6(10)7(11-3)12-2/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1
• InChIKey: VHTNTJQSKJZERS-XUVCUMPTSA-N
• SMILES:
  CACTVS 3.352: C[Se][C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.6.1: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)[Se]C)O)O)O
  CACTVS 3.352: C[Se][CH]1O[CH](C)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.6.1: CC1C(C(C(C(O1)[Se]C)O)O)O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1[Se]C)C
• Formula: C7 H14 O4 Se
• Name: methyl 1-seleno-alpha-L-fucopyranoside;
  METHYL 6-DEOXY-1-SELENO-ALPHA-L-GALACTOPYRANOSIDE;
  methyl 1-seleno-alpha-L-fucoside;
  methyl 1-seleno-L-fucoside;
  methyl 1-seleno-fucoside
• PDB chain: 2wq4 Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wq4 A Tnf-Like Trimeric Lectin Domain from Burkholderia Cenocepacia with Specificity for Fucosylated Human Histo-Blood Group Antigens
• Resolution: 1.42 Å
• Binding residue (original residue number in PDB): Y48 T83 G84 R85
• Binding residue (residue number reindexed from 1): Y48 T83 G84 R85
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.57,Kd=2700uM

External links

• PDB: RCSB:2wq4, PDBe:2wq4, PDBj:2wq4
• PDBsum: 2wq4
• PubMed: 20152153
• UniProt: B4EH86