Structure of PDB 4x04 Chain B Binding Site BS01

Receptor Information

>4x04 Chain B (length=301) Species: 290338 (Citrobacter koseri ATCC BAA-895)

MQVIKAADVHPQGYPNVVAVQKMGEKLKQQTDGKLEIKVFPGGVLGDEKQ
MIEQAQIGAIDMIRVSMAPVAAILPDIEVFTLPYVFRDEDHMHKIIDGDI
GKSIGDKLTNNPKSRLVFLGWMDSGTRNLITKNPVEKPEDLHGMKIRVQG
SPVALDTLKDMGANSVAMGVSEVFSGMQTGVIDGAENNPPTFVAHNYMPV
AKNYTLSGHFITPEMLLYSKVKWDKLTADEQQKILTLAREAQFEQRKLWD
AYNQEALAKMKAGGVQFHEIDKAYFVKATEPVRAQYGEKHQALMKAIADV
Q

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: 4x04 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4x04 CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM CITROBACTER KOSERI (CKO_04899, TARGET EFI-510094) WITH BOUND D-glucuronate
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): H36 E74 R90 S92 R153 R173 Q175 V196 N213 T217 E240
• Binding residue (residue number reindexed from 1): H10 E48 R64 S66 R127 R147 Q149 V170 N187 T191 E214
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4x04, PDBe:4x04, PDBj:4x04
• PDBsum: 4x04
• UniProt: A8AR30