Structure of PDB 6haa Chain A Binding Site BS01

Receptor Information

>6haa Chain A (length=370) Species: 498211 (Cellvibrio japonicus Ueda107)

GLYPSYNTSPAAPDSTGMQSTAVQLAGKIRLGWNIGNTMEAIGGETAWGN
PMVSNELLKLVKDSGFDAVRIPVAWDQYANQESAEISAAWLNRVKQVVQM
AIDNELYVLINIHWDGGWLENNITPAKKDENNAKQKAFWEQIATHLRDFD
EHLLFAGTNAPNAENAEQMDVLNSYLQTFVDAVRSTGGKNAYRVLVLQGP
VTDIEKTNELWTHMPADTATDRLMAEVHFYTPYNFALMRQDESWGKQFYY
WGEGFLSTTDTERNPTWGEEATIDQLFDLMKTKFVDQGIPVVLGEFSAMR
RTNLTGDALTLHLAGRAYYHKYVTQQALARGLLPFYWDNGGNDNFSSGIF
NRQQNTVFDQQVLDALLEGA

Ligand information

• Ligand ID: G2F
• InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
• InChIKey: ZCXUVYAZINUVJD-UKFBFLRUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(C1C(C(C(C(O1)O)F)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O
  ACDLabs 12.01: FC1C(O)C(O)C(OC1O)CO
• Formula: C6 H11 F O5
• Name: 2-deoxy-2-fluoro-alpha-D-glucopyranose;
  2-deoxy-2-fluoro-alpha-D-glucose;
  2-deoxy-2-fluoro-D-glucose;
  2-deoxy-2-fluoro-glucose
• ChEMBL: CHEMBL1086863
• DrugBank: DB04282
• ZINC: ZINC000003809846
• PDB chain: 6haa Chain C Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6haa Synthesis and application of a highly branched, mechanism-based 2-deoxy-2-fluoro-oligosaccharide inhibitor of endo-xyloglucanases.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): H208 N254 E390 W432
• Binding residue (residue number reindexed from 1): H113 N159 E295 W337
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0000272 polysaccharide catabolic process

External links

• PDB: RCSB:6haa, PDBe:6haa, PDBj:6haa
• PDBsum: 6haa
• PubMed: 30387796
• UniProt: B3PD52