Structure of PDB 1e5j Chain A Binding Site BS02

Receptor Information

>1e5j Chain A (length=302) Species: 76935 (Salipaludibacillus agaradhaerens)

SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLR
DDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHIL
SDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKP
YAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYA
GTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMD
ERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRES
AS

Ligand information

• Ligand ID: SGC
• InChI: InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1
• InChIKey: KGSURTOFVLAWDC-QZABAPFNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O
  CACTVS 3.341: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S
  ACDLabs 10.04: OC1C(S)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)S)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S
• Formula: C6 H12 O5 S
• Name: 4-thio-beta-D-glucopyranose;
  4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE;
  4-thio-beta-D-glucose;
  4-thio-D-glucose;
  4-thio-glucose
• DrugBank: DB03584
• PDB chain: 1e5j Chain B Residue 3

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1e5j Mixed-Linkage Cellooligosaccharides: A New Class of Glycoside Hydrolase Inhibitors
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): H35 Y66 W262 K267 E269
• Binding residue (residue number reindexed from 1): H32 Y63 W259 K264 E266
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.00,Ki=100uM

Enzymatic activity

• Enzyme Commision number: 3.2.1.4: cellulase.

Gene Ontology

Molecular Function

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

Biological Process

• GO:0000272 polysaccharide catabolic process
• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:1e5j, PDBe:1e5j, PDBj:1e5j
• PDBsum: 1e5j
• PubMed: 11828460
• UniProt: O85465|GUN5_SALAG Endoglucanase 5A (Gene Name=cel5A)