Structure of PDB 4w8b Chain A Binding Site BS01

Receptor Information

>4w8b Chain A (length=386) Species: 77133 (uncultured bacterium)

KDAQAIAKDMYPGWNLGNTLEATGSGLDAETSWQPTLTTQQIIDAVKAAG
FKSVRIPCSWDIHSDSNGEIDAQWMARVKQVVNYCINDGIYVVLNDHWDN
GWIEVLGFSKSSSSYQAVDEATITSKITRLKDLWTQIANEFKDYDEHLLF
AGLNEPFQEYSLFSGHHEELTPILCRYNQAFVEAVRATGGNNAQRTLVVQ
GPSTNINSSVNYMTADKLPETAGRLMVEVHYYDPGQFCGTFDASGDNAFY
FWGAANHSTDHNATYGEEAYMLSQFGLLKTAYTSLGYPVIIGEYAALQRT
ISGDQNKHNASVKYFYQCVNEYATNNGIIAFAWDTNDTNGLNSEGGSSTI
IDRANSAVVGNNAMEGVKAGVAAGKWPFLEHHHHHH

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: 4w8b Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4w8b Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family.
• Resolution: 1.15 Å
• Binding residue (original residue number in PDB): H235 N292 E293 Y370 E431 W471
• Binding residue (residue number reindexed from 1): H97 N154 E155 Y232 E293 W333
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0000272 polysaccharide catabolic process

External links

• PDB: RCSB:4w8b, PDBe:4w8b, PDBj:4w8b
• PDBsum: 4w8b
• PubMed: 25714929
• UniProt: D2XML9