Structure of PDB 6szo Chain A Binding Site BS01

Receptor Information

>6szo Chain A (length=356) Species: 452637 (Opitutus terrae PB90-1)

AYTLPDPLVGADGTRVHDRATWQHRRRPELLQLFAREVYGRTPLGRPEGM
VFKVTTMEHAALGGAATRKEVTVRFGRDPNAPSMQLLLYVPNAVIARAER
APVFLGLNFYGNHTVAQKWPVEQILARGYAVATVYCGDLCPDRPDGLNAS
VASWDQRAPDAWGAIGVWAWGLSRALDYLETDPLVDASRVAVHGHARLGK
AALWAGAQDDRFALVISNESGCGGAALSKRIHGETVARINTVFPHWFARN
FRRYDDHEEALPVDQHELLALVAPRPLYVASAEDDDWADPRGEFLAVKAA
EPVFRLFGQTGPSGEDVPRVNEPSGGALRYHIRPGPHGMTAQDWAFYLAF
ADEWLK

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: 6szo Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6szo Structural and biochemical studies of the glucuronoyl esteraseOtCE15A illuminate its interaction with lignocellulosic components.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): A267 K271 E305 W358 H408
• Binding residue (residue number reindexed from 1): A196 K200 E234 W287 H337
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

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