Structure of PDB 3qe5 Chain B Binding Site BS01

Receptor Information

>3qe5 Chain B (length=487) Species: 1309 (Streptococcus mutans)

VQPQVNKEIRNNNDINIDRTLVAKQSVVKFQLKTADLPAGRDETTSFVLV
DPLPSGYQFNPEATKAASPGFDVTYDNATNTVTFKATAATLATFNADLTK
SVATIYPTVVGQVLNDGATYKNNFTLTVNDAYGIKSNVVRVTTPGKPNDP
DNPNNNYIKPTKVNKNENGVVIDGKTVLAGSTNYYELTWDLDQYKNDRSS
ADTIQKGFYYVDDYPEEALELRQDLVKITDANGNEVTGVSVDNYTNLEAA
PQEIRDVLSKAGIRPKGAFQIFRADNPREFYDTYVKTGIDLKIVSPMVVK
KQMGQTGGSYENQAYQIDFGNGYASNIVINNVPKINPKKDVTLTLDPADT
NNVDGQTIPLNTVFNYRLIGGIIPANHSEELFKYNFYDDYDQTGDHYTGQ
YKVFAKVDITLKNGVIIKSGTELTQYTTAEVDTTKGAITIKFKEAFLRSV
SIDSAFQAESYIQMKRIAVGTFENTYINTVNGVTYSS

Ligand information

• Ligand ID: GLC
• 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-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](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
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 3qe5 Chain A Residue 5

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qe5 Crystal Structure of the C-terminal Region of Streptococcus mutans Antigen I/II and Characterization of Salivary Agglutinin Adherence Domains.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Q1399 Q1462
• Binding residue (residue number reindexed from 1): Q400 Q463
• Annotation score: 4

External links

• PDB: RCSB:3qe5, PDBe:3qe5, PDBj:3qe5
• PDBsum: 3qe5
• PubMed: 21505225
• UniProt: P11657|PAC_STRMG Major cell-surface adhesin PAc (Gene Name=pac)