Structure of PDB 5w11 Chain A Binding Site BS06

Receptor Information

>5w11 Chain A (length=437) Species: 78579 (Thermothelomyces thermophilus)

QNACTLTAENHPSLTWSKCTSGGSCTSVQGSITIDANWRWTHRTDSATNC
YEGNKWDTSYCSDGPSCASKCCIDGADYSSTYGITTSGNSLNLKFVTKGQ
YSTNIGSRTYLMESDTKYQMFQLLGNEFTFDVDVSNLGCGLNGALYFVSM
DADGGMSKYSGNKAGAKYGTGYCDSQCPRDLKFINGEANVENWQSSTNDA
NAGTGKYGSCCSEMDVWEANNMAAAFTPHPCTVIGQSRCEGDSCGGTYST
DRYAGICDPDGCDFNSYRQGNKTFYGKGMTVDTTKKITVVTQFLKNSAGE
LSEIKRFYVQNGKVIPNSESTIPGVEGNSITQDWCDRQKAAFGDVTDFQD
KGGMVQMGKALAGPMVLVMSIWDDHAVNMLWLDSTWPIDGAGKPGAERGA
CPTTSGVPAEVEAEAPNSNVIFSNIRFGPIGSTVSGL

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: 5w11 Chain F Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w11 Biochemical and structural insights into a thermostable cellobiohydrolase from Myceliophthora thermophila.
• Resolution: 2.311 Å
• Binding residue (original residue number in PDB): Q176 Y248 W372 D374
• Binding residue (residue number reindexed from 1): Q176 Y248 W372 D374
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.-
  3.2.1.91: cellulose 1,4-beta-cellobiosidase (non-reducing end).

Gene Ontology

Molecular Function

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

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:5w11, PDBe:5w11, PDBj:5w11
• PDBsum: 5w11
• PubMed: 29222836
• UniProt: G2Q665