Structure of PDB 6tcw Chain A Binding Site BS04

Receptor Information

>6tcw Chain A (length=428) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)

YLRDGKSNLVSKVVELHGETYATTVKMGLSKTPNTATSAKVKIDAAYLET
YNKAHNTDFALYPQDLVTFANEGILTVNANTKSAEVEMTIRAGEGLQEDK
TYAIPVAISDQSSDITIKDEDAKHCIYLVKDMRNAGDAYKGEGVMQGYLF
FEVNDVNPLNTLSFQLENGKLLWDVVVLFAANINYDAEAGRPRVQCNPNV
QYLLDNNETLLQPLRRRGVKVLLGLLGNHDITGLAQLSEQGAKDFAREVA
QYCKAYNLDGVNYDDEYSNSPDLSNPSLTNPSTAAAARLCYETKQAMPDK
LVTVFDWGQMYGVATVDGVDAKEWIDIVVANYGSAAYPIGQMTKKQCSGI
SMEFNLGGGGSLSASKAQSMIDGGYGWFMGFAPSPAKYGSVFSRLQGGGE
VLYGSNVAAPTIFYKKNDPTPYKYPDDL

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: 6tcw Chain B Residue 6

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tcw Structural basis of mammalian high-mannose N-glycan processing by human gut Bacteroides.
• Resolution: 1.599 Å
• Binding residue (original residue number in PDB): E200 D203
• Binding residue (residue number reindexed from 1): E152 D155
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D312 E314
• Catalytic site (residue number reindexed from 1): D264 E266

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6tcw, PDBe:6tcw, PDBj:6tcw
• PDBsum: 6tcw
• PubMed: 32060313
• UniProt: Q8A0N4