Structure of PDB 4fms Chain B Binding Site BS01

Receptor Information

>4fms Chain B (length=368) Species: 208964 (Pseudomonas aeruginosa PAO1)

QGFLEDAKASLTARNFHLHRNFVGGKAEEWTQSFILDARSGFTQGSVGFG
LDVLGLYSLKLDADDFGRLAVAGKLRVSNSELKIGEWMPVLPILRSDDGR
SLPQTFRGGQLSANEIAGLTLYAGQFRGNSPRNDASMQDMSLFGRPAATS
DRFDFAGGEYRFNGERSLLGLWNAELKDIYRQQYLQLQHSQPLGDWLLGA
NLGGFRGRDAGSARAGKLDNRTVSALFSARYGLHTLYLGLQKVSGDDGWM
RVNGTSGGTLANDSYNASYDNPGERSWQLRYDFDFVGLGLPGLTFMTRYL
HGDHVRLAGVTDDGSEWGRESELGYTLQSGAFKRLNVRWRNSSQRRDWGS
NTRFDENRLIVSYPLSLL

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: 4fms Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4fms Toward Understanding the Outer Membrane Uptake of Small Molecules by Pseudomonas aeruginosa.
• Resolution: 2.45 Å
• Binding residue (original residue number in PDB): D126 R129 R161 R280 S285 D292 Y294 A296 S297
• Binding residue (residue number reindexed from 1): D97 R100 R132 R251 S256 D263 Y265 A267 S268
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0015288 porin activity

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4fms, PDBe:4fms, PDBj:4fms
• PDBsum: 4fms
• PubMed: 23467408
• UniProt: Q9I6P8