Structure of PDB 1u0a Chain D Binding Site BS02

Receptor Information

>1u0a Chain D (length=214) Species: 44252 (Paenibacillus macerans)

QTGGSFFEPFNSYNSGTWEKADGYSNGGVFNCTWRANNVNFTNDGKLKLG
LTSSAYNKFDCAEYRSTNIYGYGLYEVSMKPAKNTGIVSSFFTYTGPAHG
TQWDQIDIQFLGKDTTKVQFNYYTNGVGGHEKVISLGFDASKGFHTYAFD
WQPGYIKWYVDGVLKHTATANIPSTPGKIMMNLWNGTGVDDWLGSYNGAN
PLYAEYDWVKYTSN

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: 1u0a Chain H Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1u0a Structural Basis for the Substrate Specificity of a Bacillus 1,3-1,4-beta-Glucanase
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): N926 E963 Y994
• Binding residue (residue number reindexed from 1): N26 E63 Y94
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Q1005 D1007 Q1009
• Catalytic site (residue number reindexed from 1): Q105 D107 Q109
• Enzyme Commision number: 3.2.1.73: licheninase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0042972 licheninase activity

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:1u0a, PDBe:1u0a, PDBj:1u0a
• PDBsum: 1u0a
• PubMed: 16483609
• UniProt: P23904|GUB_PAEMA Beta-glucanase