Structure of PDB 8qcl Chain A Binding Site BS01

Receptor Information

>8qcl Chain A (length=390) Species: 435590 (Phocaeicola vulgatus ATCC 8482)

RKDYAKLANYDESKVPQYTLPSVLMCHDGEMVQTKEQWEQKRRPEILNLF
TTYMFGKAPVLKHKLPCTVSRINEKALNGRATRKEITIQLTDDPQGPHID
LQLYLPNHVSGKIPVFLGISFMPNYTIYDDPDLSVSFRGSMDKSWQLDKI
LEHGYGLATFCYNDVDPDFDDDFQNGVHPYYYEKGQNFPDPDQWGSIAAW
AWGMSRAMDYLETDKKVDAKKVAVIGHSRLGKTAVWAGASDPRFALVISG
NSGCCGVAISRRCFGETVEAMNVRFPHWFCGNYKQFNDREKYLPFDQHEL
VALIAPRPIYIASAEEDNWSDQKGEFLGGKGAEPVYALYGLGGIGCEEMP
PVDTPYMNGPIAYHNRKGPHAVLPYDWEQFLRFADKYFKN

Ligand information

• Ligand ID: GCU
• 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-WAXACMCWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
  CACTVS 3.341: O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
  OpenEye OEToolkits 1.5.0: C1(C(C(OC(C1O)O)C(=O)O)O)O
  CACTVS 3.341: O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
  ACDLabs 10.04: O=C(O)C1OC(O)C(O)C(O)C1O
• Formula: C6 H10 O7
• Name: alpha-D-glucopyranuronic acid;
  alpha-D-glucuronic acid;
  D-glucuronic acid;
  glucuronic acid
• ZINC: ZINC000004213449
• PDB chain: 8qcl Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qcl A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Phocaeicola vulgatus ATCC 8482
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): S264 R265 K268 E302 R310 F311 W355
• Binding residue (residue number reindexed from 1): S228 R229 K232 E266 R274 F275 W319
• Annotation score: 4

External links

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