Structure of PDB 5m7i Chain A Binding Site BS02

Receptor Information

>5m7i Chain A (length=425) Species: 195102 (Clostridium perfringens str. 13)

SLSTNELKEIVRKIGKDLSGKIEDKKLQELFYNCFINTMDTTVEVSEGDA
FVITGDIPAMWLRDSTSQVEHYLPFVKEYPELKAIFTGLINRQVKCIFID
PYANAFNKEPNGQKWDNDITKDSPWVWERKYEIDSLCYPVRLIHKYWKES
GDETFFNDDIKKAFNMIIDLWRVEQYHREKSDYSFQRLNCSVTDTLSHEG
LGTPVTYTGMTWSGFRPSNDACEYGYLIPANMFAVVALRYISEIAEKVYK
DEELKEKADSLREEIDNAIEKHGKVYKEGFGEVYAYETDGMGNYNFMDDA
NVPSLLSIPYLEYKGIEDEVYQNTRKFILSKNNRFFFEGKAAKGIGSPHT
PDQYIWHIALSMQGLTTNNQEEIDQLIKLLKETDAGTGYMHEGFHVDDPT
KFTRDWFAWSNSLFSHFIYEKVINK

Ligand information

• Ligand ID: MAN
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-mannopyranose;
  alpha-D-mannose;
  D-mannose;
  mannose
• ChEMBL: CHEMBL365590
• ZINC: ZINC000003860903
• PDB chain: 5m7i Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5m7i Computational Design of Experiment Unveils the Conformational Reaction Coordinate of GH125 alpha-Mannosidases.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): T55 W62 R64 D65 S219 N220 N302 H350 W357 R405
• Binding residue (residue number reindexed from 1): T54 W61 R63 D64 S218 N219 N301 H349 W356 R404
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:5m7i, PDBe:5m7i, PDBj:5m7i
• PDBsum: 5m7i
• PubMed: 28026180
• UniProt: Q8XNB2