Structure of PDB 6fwg Chain A Binding Site BS01

Receptor Information

>6fwg Chain A (length=346) Species: 657309 (Bacteroides xylanisolvens XB1A)

GTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPGT
QESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETE
AKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAF
YRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSS
PTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIP
SVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNQ
WHEGSQIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK

Ligand information

• Ligand ID: MMA
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
• InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
• SMILES:
  CACTVS 3.341: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl alpha-D-mannopyranoside;
  O1-METHYL-MANNOSE;
  methyl alpha-D-mannoside;
  methyl D-mannoside;
  methyl mannoside
• ChEMBL: CHEMBL195368
• DrugBank: DB01979
• ZINC: ZINC000004261920
• PDB chain: 6fwg Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6fwg An Epoxide Intermediate in Glycosidase Catalysis.
• Resolution: 1.07 Å
• Binding residue (original residue number in PDB): Y195 D196 Y198 F253 F258
• Binding residue (residue number reindexed from 1): Y162 D163 Y165 F220 F225
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004559 alpha-mannosidase activity
• GO:0016787 hydrolase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6fwg, PDBe:6fwg, PDBj:6fwg
• PDBsum: 6fwg
• PubMed: 32490192
• UniProt: D6D1V7