Structure of PDB 4mhf Chain A Binding Site BS01

Receptor Information

>4mhf Chain A (length=301) Species: 296591 (Polaromonas sp. JS666)

TEFRSADTHNADDYPTVAAVKYMGELLEKKSGGKHKIKVFNKQALGSEKE
TIDQVKIGALDFTRVNVGPMNAICPLTQVPTMPFLFSSIAHMRKSLDGPV
GDEILKSCESAGFIGLAFYDSGARSIYAKKPIRTVADAKGLKIRVQQSDL
WVALVSAMGANATPMPYGEVYTGLKTGLIDAAENNIPSFDTAKHVEAVKV
YSKTEHSMAPEILVMSKIIYDKLPKAEQDMIRAAAKESVAFERQKWDEQE
AKSLANVKAAGAEIVEVDKKSFQAVMGPVYDKFMTTPDMKRLVKAVQDTK
A

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: 4mhf Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mhf Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.46 Å
• Binding residue (original residue number in PDB): H39 E78 R94 R154 R174 Q176 Y197 N214 S218 E241
• Binding residue (residue number reindexed from 1): H9 E48 R64 R124 R144 Q146 Y167 N184 S188 E211
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4mhf, PDBe:4mhf, PDBj:4mhf
• PDBsum: 4mhf
• PubMed: 25540822
• UniProt: Q128M1|DCTP1_POLSJ Solute-binding protein Bpro_3107 (Gene Name=Bpro_3107)