Structure of PDB 5fih Chain A Binding Site BS04

Receptor Information

>5fih Chain A (length=438) Species: 4932 (Saccharomyces cerevisiae)

SFEKTPAIKIVGNKFFDSESGEQFFIKGIAYQLQETSYIDALADPKICLR
DIPFLKMLGVNTLRVYAIDPTKSHDICMEALSAEGMYVLLDLSEPDISIN
RENPSWDVHIFERYKSVIDAMSSFPNLLGYFAGNQVTNDHTNTFASPFVK
AAIRDAKEYISHSNHRKIPVGYSTNDDAMTRDNLARYFVCGDVKADFYGI
NMYEWCGYSTYGTSGYRERTKEFEGYPIPVFFSEFGCNLVRPRPFTEVSA
LYGNKMSSVWSGGLAYMYFEEENEYGVVKINDNDGVDILPDFKNLKKEFA
KADPKGITEEESVECPHIAVGVWEANEKLPETPDRSKCACLDEILPCEIV
PFGKYEEYFSYLCSKVDCSDILANGKTGEYGEFSDCSVEQKLSLQLSKLY
CKIGANDRHCPLNDKNVYFNLESLQPCKNVFDSIRDIT

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: 5fih Chain B Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5fih A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): P136 S139 I140 R142 V177
• Binding residue (residue number reindexed from 1): P95 S98 I99 R101 V136
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.4.1.-

External links

• PDB: RCSB:5fih, PDBe:5fih, PDBj:5fih
• PDBsum: 5fih
• PubMed: 26859322
• UniProt: Q06135|GAS2_YEAST 1,3-beta-glucanosyltransferase GAS2 (Gene Name=GAS2)