Structure of PDB 1urx Chain A Binding Site BS01

Receptor Information

>1urx Chain A (length=268) Species: 63186 (Zobellia galactanivorans)

QDWNGIPVPANPGNGMTWQLQDNVSDSFNYTSSEGNRPTAFTSKWKPSYI
NGWTGPGSTIFNAPQAWTNGSQLAIQAQPAGNGKSYNGIITSKNKIQYPV
YMEIKAKIMDQVLANAFWTLTDDETQSIDIMEGYGSDRGGTWFAQRMHLS
HHTFIRNPFTDYQPMGDATWYYNGGTPWRSAYHRYGCYWKDPFTLEYYID
GVKVRTVTRAEIDPNNHLGGTGLNQATNIIIDCENQTDWRPAATQEELAD
DSKNIFWVDWIRVYKPVA

Ligand information

• Ligand ID: GLA
• 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-PHYPRBDBSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-galactopyranose;
  alpha-D-galactose;
  D-galactose;
  galactose;
  ALPHA D-GALACTOSE
• ChEMBL: CHEMBL1233058
• ZINC: ZINC000000901155
• PDB chain: 1urx Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1urx Parallel Substrate Binding Sites in a Beta-Agarase Suggest a Novel Mode of Action on Double-Helical Agarose
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): A136 W138 D149 E152 H172 E254
• Binding residue (residue number reindexed from 1): A116 W118 D129 E132 H152 E234
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 3.2.1.81: beta-agarase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0033916 beta-agarase activity

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:1urx, PDBe:1urx, PDBj:1urx
• PDBsum: 1urx
• PubMed: 15062085
• UniProt: G0L322|AGAA_ZOBGA Beta-agarase A (Gene Name=agaA)