Structure of PDB 6zj1 Chain AAA Binding Site BS01

Receptor Information

>6zj1 Chain AAA (length=362) Species: 9606 (Homo sapiens)

LNNYLHVFYYSWYGNPQFDGKYIHWNHPVLEHWDPRIAKNYPQGRHNPPD
DIGSSFYPELGSYSSRDPSVIETHMRQMRSASIGVLALSWYPPDVNDENG
EPTDNLVPTILDKAHKYNLKVTFHIEPYSNRDDQNMYKNVKYIIDKYGNH
PAFYRYKTKTGNALPMFYVYDSYITKPEKWANLLTTSGSRSIRNSPYDGL
FIALLVEEKHKYDILQSGFDGIYTYFATNGFTYGSSHQNWASLKLFCDKY
NLIFIPSVGPGYIDTSIRPWNTQNTRNRINGKYYEIGLSAALQTRPSLIS
ITSFNQWHEGTQIEKAVPKRTSNTVYLDYRPHKPGLYLELTRKWSEKYSK
ERATYALDRQLP

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: 6zj1 Chain AdA Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zj1 Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
• Resolution: 1.957 Å
• Binding residue (original residue number in PDB): Y268 D269 Y271 V304 F324
• Binding residue (residue number reindexed from 1): Y170 D171 Y173 V206 F226
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 3.2.1.130: glycoprotein endo-alpha-1,2-mannosidase.

Gene Ontology

Molecular Function

• GO:0016798 hydrolase activity, acting on glycosyl bonds

External links

• PDB: RCSB:6zj1, PDBe:6zj1, PDBj:6zj1
• PDBsum: 6zj1
• PubMed: 33154157
• UniProt: Q5SRI9|MANEA_HUMAN Glycoprotein endo-alpha-1,2-mannosidase (Gene Name=MANEA)