Structure of PDB 7v0i Chain A Binding Site BS02

Receptor Information

>7v0i Chain A (length=451) Species: 1515 (Acetivibrio thermocellus)

DYNYGEALQKAIMFYEFQMSGKLPDNIRNNWRGDSCLGDGSDVGLDLTGG
WFDAGDHVKFNLPMAYTATMLAWAVYEYKDALQKSGQLGYLMDQIKWASD
YFIRCHPEKYVYYYQVGNGDMDHRWWVPAECIDVQAPRPSYKVDLSNPGS
TVTAGTAAALAATALVFKDTDPAYAALCIRHAKELFDFAETTMSDKGYTA
ALNFYTSHSGWYDELSWAGAWIYLADGDETYLEKAEKYVDKWPIESQTTY
IAYSWGHCWDDVHYGAALLLAKITNKSLYKEAIERHLDYWTVGFNGQRVR
YTPKGLAHLTDWGVLRHATTTAFLACVYSDWSECPREKANIYIDFAKKQA
DYALGSSGRSYVVGFGVNPPQHPHHRTAHSSWCDSQKVPEYHRHVLYGAL
VGGPDASDAYVDDIGNYVTNQVACDYNAGFVGLLAKMYEKYGGNPIPNFM
A

Ligand information

• Ligand ID: BGC
• 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-VFUOTHLCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.6: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: beta-D-glucopyranose;
  beta-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL1614854
• DrugBank: DB02379
• ZINC: ZINC000003833800
• PDB chain: 7v0i Chain D Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7v0i Contribution of calcium ligands in substrate binding and product release in the Acetovibrio thermocellus glycoside hydrolase family 9 cellulase CelR.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): H141 H392 R394
• Binding residue (residue number reindexed from 1): H123 H374 R376
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.-

Gene Ontology

Molecular Function

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

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:7v0i, PDBe:7v0i, PDBj:7v0i
• PDBsum: 7v0i
• PubMed: 36990218
• UniProt: A3DCY5