Structure of PDB 7aaw Chain B Binding Site BS01

Receptor Information

>7aaw Chain B (length=311) Species: 226900 (Bacillus cereus ATCC 14579)

EKIYDVVIIGAGPAGMTAAVYTSRANLSTLMLERGIPGGQMANTEDVENY
PGYESILGPDLSNKMFEHAKKFGAEYAYGDVKEVIDGKEYKTIIAGKKEY
KARAIIVASGAEYKKIGVPGETELGGRGVSYCAVCDGAFFKGKELIVIGG
GDSAVEEGVFLTRFASKVTIVHRRDTLRAQKILQDRAFQNEKVDFIWNHT
IKEINEASGKVGSVTLVDVNSGEEKEVKTDGVFVYIGMLPLSKPFVELGI
TNENGYLETNERMETKIPGIFAAGDVREKMLRQIVTATGDGSIAAQSAQH
YVEELLEELKT

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: 7aaw Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7aaw Thioredoxin reductase from Bacillus cereus exhibits distinct reduction and NADPH-binding properties.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): E54 A144 F145
• Binding residue (residue number reindexed from 1): E48 A138 F139
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.8.1.9: thioredoxin-disulfide reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0019430 removal of superoxide radicals
• GO:0045454 cell redox homeostasis

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:7aaw, PDBe:7aaw, PDBj:7aaw
• PDBsum: 7aaw
• PubMed: 34492167
• UniProt: Q815J1