Structure of PDB 8qef Chain B Binding Site BS01

Receptor Information

>8qef Chain B (length=388) Species: 435590 (Phocaeicola vulgatus ATCC 8482)

KDYAKLANYDESKVPQYTLPSVLMCHDGEMVQTKEQWEQKRRPEILNLFT
TYMFGKAPVLKHKLPCTVSRINEKALNGRATRKEITIQLTDDPQGPHIDL
QLYLPNHVSGKIPVFLGISFMPNYTIYDDPDLSVSFRGSMDKSWQLDKIL
EHGYGLATFCYNDVDPDFDDDFQNGVHPYYYEKGQNFPDPDQWGSIAAWA
WGMSRAMDYLETDKKVDAKKVAVIGHSRLGKTAVWAGASDPRFALVISGN
SGCCGVAISRRCFGETVEAMNVRFPHWFCGNYKQFNDREKYLPFDQHELV
ALIAPRPIYIASAEEDNWSDQKGEFLGGKGAEPVYALYGLGGIGCEEMPP
VDTPYMNGPIAYHNRKGPHAVLPYDWEQFLRFADKYFK

Ligand information

• Ligand ID: GTR
• 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-DTEWXJGMSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: [C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
  ACDLabs 12.01: C1(C(C(C(C(C(=O)O)O1)O)O)O)O
  CACTVS 3.385: O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
  OpenEye OEToolkits 1.7.6: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.385: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
• Formula: C6 H10 O7
• Name: beta-D-galactopyranuronic acid;
  beta-D-galacturonic acid;
  D-galacturonic acid;
  galacturonic acid
• DrugBank: DB03652
• ZINC: ZINC000004097542
• PDB chain: 8qef Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qef A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Phocaeicola ATCC 8482 bound to novel ligand.
• Resolution: 2.16 Å
• Binding residue (original residue number in PDB): S264 R265 K268 E302 H406
• Binding residue (residue number reindexed from 1): S227 R228 K231 E265 H369
• Annotation score: 4

External links

• PDB: RCSB:8qef, PDBe:8qef, PDBj:8qef
• PDBsum: 8qef
• PubMed: 38179933
• UniProt: A6KWT9