Structure of PDB 5okq Chain B Binding Site BS01

Receptor Information

>5okq Chain B (length=474) Species: 1422 (Geobacillus stearothermophilus)

HLKPFPPEFLWGAASAAYQVEGAWNEDGKGLSVWDVFAKQPGRTFKGTNG
DVAVDHYHRYQEDVALMAEMGLKAYRFSVSWSRVFPDGNGAVNEKGLDFY
DRLIEELRNHGIEPIVTLYHWDVPQALMDAYGAWESRRIIDDFDRYAVTL
FQRFGDRVKYWVTLNEQNIFISFGYRLGLHPPGVKDMKRMYEANHIANLA
NAKVIQSFRHYVPDGKIGPSFAYSPMYPYDSRPENVLAFENAEEFQNHWW
MDVYAWGMYPQAAWNYLESQGLEPTVAPGDWELLQAAKPDFMGVNYYQTT
TVEHNPPDGVGEGVMNTTGKKGTSTSSGIPGLFKTVRNPHVDTTNWDWAI
DPVGLRIGLRRIANRYQLPILITENGLGEFDTLEPGDIVNDDYRIDYLRR
HVQEIQRAITDGVDVLGYCAWSFTDLLSWLNGYQKRYGFVYVNRDDESEK
DLRRIKKKSFYWYQRVIETNGAEL

Ligand information

• Ligand ID: BGP
• 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-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.341: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
  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([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O
  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-galactopyranose;
  BETA-GALACTOSE-6-PHOSPHATE;
  6-O-phosphono-beta-D-galactose;
  6-O-phosphono-D-galactose;
  6-O-phosphono-galactose
• DrugBank: DB02312
• ZINC: ZINC000004095545
• PDB chain: 5okq Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5okq Structural basis for enzyme bifunctionality - the case of Gan1D from Geobacillus stearothermophilus.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): Q23 H124 E170 Y301 W352 E378 W425 S432 W433 K439 Y441
• Binding residue (residue number reindexed from 1): Q19 H120 E166 Y297 W348 E374 W421 S428 W429 K435 Y437
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): R80 H124 E170 I173 N299 Y301 E378
• Catalytic site (residue number reindexed from 1): R76 H120 E166 I169 N295 Y297 E374
• 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:5okq, PDBe:5okq, PDBj:5okq
• PDBsum: 5okq
• PubMed: 28975708
• UniProt: W8QF82