Structure of PDB 6sz4 Chain A Binding Site BS01

Receptor Information

>6sz4 Chain A (length=398) Species: 452637 (Opitutus terrae PB90-1)

YTLPDPLVGADGTRVHDRATWQHRRRPELLQLFAREVYGRTPLGRPEGMV
FKVTTMEHAALGGAATRKEVTVRFGRDPNAPSMQLLLYVPNAVIARAERA
PVFLGLNFYGNHTVHTDPAIALSARWIPAEAPNGANHRATEAARGSDAQK
WPVEQILARGYAVATVYCGDLCPDRPDGLNASVASWLDAAAGDQRAPDAW
GAIGVWAWGLSRALDYLETDPLVDASRVAVHGHSRLGKAALWAGAQDDRF
ALVISNESGCGGAALSKRIHGETVARINTVFPHWFARNFRRYDDHEEALP
VDQHELLALVAPRPLYVASAEDDDWADPRGEFLAVKAAEPVFRLFGQTGP
SGEDVPRVNEPSGGALRYHIRPGPAGMTAQDWAFYLAFADEWLKSALP

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: 6sz4 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6sz4 Structural and biochemical studies of the glucuronoyl esteraseOtCE15A illuminate its interaction with lignocellulosic components.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): S267 R268 K271 E305 F314
• Binding residue (residue number reindexed from 1): S234 R235 K238 E272 F281
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6sz4, PDBe:6sz4, PDBj:6sz4
• PDBsum: 6sz4
• PubMed: 31740581
• UniProt: B1ZMF4