Structure of PDB 3uug Chain A Binding Site BS01

Receptor Information

>3uug Chain A (length=329) Species: 176299 (Agrobacterium fabrum str. C58)

DKGSVGIAMPTKSSARWIDDGNNIVKQLQEAGYKTDLQYADDDIPNQLSQ
IENMVTKGVKVLVIASIDGTTLSDVLKQAGEQGIKVIAYDRLIRNSGDVS
YYATFDNFQVGVLQATSITDKLGLKDGKGPFNIELFGGSPDDNNAFFFYD
GAMSVLKPYIDSGKLVVKSGQMGMDKVGTLRWDPATAQARMDNLLSAYYT
DAKVDAVLSPYDGLSIGIISSLKGVGYGTKDQPLPVVSGQDAEVPSVKSI
IAGEQYSTIFKDTRELAKVTVNMVNAVMEGKEPEVNDTKTYENGVKVVPS
YLLKPVAVTKENYKQVLVDGGYYKEDQLK

Ligand information

• Ligand ID: BDP
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-QIUUJYRFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
  OpenEye OEToolkits 1.7.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.370: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  ACDLabs 12.01: O=C(O)C1OC(O)C(O)C(O)C1O
  CACTVS 3.370: O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
• Formula: C6 H10 O7
• Name: beta-D-glucopyranuronic acid;
  beta-D-glucuronic acid;
  D-glucuronic acid;
  glucuronic acid
• ChEMBL: CHEMBL1159524
• DrugBank: DB03156
• ZINC: ZINC000004097543
• PDB chain: 3uug Chain A Residue 331

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3uug Agrobacterium tumefaciens recognizes its host environment using ChvE to bind diverse plant sugars as virulence signals.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): R17 D91 R92 D143 N145 W183 Y212 D242 K262
• Binding residue (residue number reindexed from 1): R16 D90 R91 D142 N144 W182 Y211 D241 K261
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=4.51,Kd=0.031mM

External links

• PDB: RCSB:3uug, PDBe:3uug, PDBj:3uug
• PDBsum: 3uug
• PubMed: 23267119
• UniProt: P25548|CHVE_AGRFC Multiple sugar-binding periplasmic receptor ChvE (Gene Name=chvE)