Structure of PDB 8b81 Chain A Binding Site BS02

Receptor Information

>8b81 Chain A (length=474) Species: 1422 (Geobacillus stearothermophilus)

HLKPFPPEFLWGAASAAYQVEGAWNEDGKGLSVWDVFAKQPGRTFKGTNG
DVAVDHYHRYQEDVALMAEMGLKAYRFSVSWSRVFPDGNGAVNEKGLDFY
DRLIEELRNHGIEPIVTLYHWDVPQALMDAYGAWESRRIIDDFDRYAVTL
FQRFGDRVKYWVTLNEQNIFISFGYRLGLHPPGVKDMKRMYEANHIANLA
NAKVIQSFRHYVPDGKIGPSFAYSPMYPYDSRPENVLAFENAEEFQNHWW
MDVYAWGMYPQAAWNYLESQGLEPTVAPGDWELLQAAKPDFMGVNYYQTT
TVEHNPPDGVGEGVMNTTGKKGTSTSSGIPGLFKTVRNPHVDTTNWDWAI
DPVGLRIGLRRIANRYQLPILITENGLGEFDTLEPGDIVNDDYRIDYLRR
HVQEIQRAITDGVDVLGYCAWSFTDLLSALNGYQKRYGFVYVNRDDESEK
DLRRIKKKSFYWYQRVIETNGAEL

Ligand information

• Ligand ID: BG6
• InChI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
• InChIKey: NBSCHQHZLSJFNQ-VFUOTHLCSA-N
• SMILES:
  CACTVS 3.341: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O
  CACTVS 3.341: O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
• Formula: C6 H13 O9 P
• Name: 6-O-phosphono-beta-D-glucopyranose;
  BETA-D-GLUCOSE-6-PHOSPHATE;
  6-O-phosphono-beta-D-glucose;
  6-O-phosphono-D-glucose;
  6-O-phosphono-glucose
• ChEMBL: CHEMBL257975
• DrugBank: DB04122
• ZINC: ZINC000003875374
• PDB chain: 8b81 Chain E Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8b81 The structure of Gan1D W433A in complex with cellobiose-6-phosphate
• Resolution: 1.585 Å
• Binding residue (original residue number in PDB): H124 W125 E170 Y301 W352 E378 W425 S432 K439 Y441
• Binding residue (residue number reindexed from 1): H120 W121 E166 Y297 W348 E374 W421 S428 K435 Y437
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.2.1.85: 6-phospho-beta-galactosidase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0008422 beta-glucosidase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0033920 6-phospho-beta-galactosidase activity

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0016052 carbohydrate catabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:8b81, PDBe:8b81, PDBj:8b81
• PDBsum: 8b81
• UniProt: W8QF82