Structure of PDB 5o9r Chain A Binding Site BS01

Receptor Information

>5o9r Chain A (length=429) Species: 559292 (Saccharomyces cerevisiae S288C)

SFEKTPAIKIVGNKFFDSESGEQFFIKGIAYQLQRSSYIDALADPKICLR
DIPFLKMLGVNTLRVYAIDPTKSHDICMEALSAEGMYVLLDLSEPDISIN
RENPSWDVHIFERYKSVIDAMSSFPNLLGYFAGNEVTNDHTNTFASPFVK
AAIRDAKEYISHSNHRKIPVGYSTNDDAMTRDNLARYFVCGDVKADFYGI
NMYEWCGYSTYGTSGYRERTKEFEGYPIPVFFSEFGCNLVRPRPFTEVSA
LYGNKMSSVWSGGLAYMYFEEENEYGVVKINDNDGVDILPDFKNLKKEFA
KADPKGITEEEYLTSVECPHIAVGVWEANEKLPETPDRSKCACLDEILPC
EIVPGKYEEYFSYLCSKVDCSDILANGKTGEYGEFSDCSVEQKLSLQLSK
LYCKIGANDRHCPLNDKNVYFNLESLQPC

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: 5o9r Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5o9r Inhibitors against Fungal Cell Wall Remodeling Enzymes.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): E245 C247
• Binding residue (residue number reindexed from 1): E204 C206
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 2.4.1.-

External links

• PDB: RCSB:5o9r, PDBe:5o9r, PDBj:5o9r
• PDBsum: 5o9r
• PubMed: 29164827
• UniProt: Q06135|GAS2_YEAST 1,3-beta-glucanosyltransferase GAS2 (Gene Name=GAS2)