Structure of PDB 2xii Chain B Binding Site BS01

Receptor Information

>2xii Chain B (length=439) Species: 818 (Bacteroides thetaiotaomicron)

EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGG
AAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTK
HHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDW
SNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDA
SVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYE
SGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVI
DRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYAC
DYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLL
TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAAK

Ligand information

• Ligand ID: TYR
• InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C(N)Cc1ccc(O)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C[C@@H](C(=O)O)N)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC(C(=O)O)N)O
  CACTVS 3.341: N[CH](Cc1ccc(O)cc1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1ccc(O)cc1)C(O)=O
• Formula: C9 H11 N O3
• Name: TYROSINE
• ChEMBL: CHEMBL925
• DrugBank: DB00135
• ZINC: ZINC000000266964
• PDB chain: 2xii Chain B Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2xii Structural and Thermodynamic Analyses of Alpha-L-Fucosidase Inhibitors.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): A387 R399 D403 V405 A471
• Binding residue (residue number reindexed from 1): A353 R365 D369 V371 A437
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.51: alpha-L-fucosidase.

Gene Ontology

Molecular Function

• GO:0004560 alpha-L-fucosidase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0005975 carbohydrate metabolic process
• GO:0006004 fucose metabolic process
• GO:0016139 glycoside catabolic process

Cellular Component

• GO:0005764 lysosome

External links

• PDB: RCSB:2xii, PDBe:2xii, PDBj:2xii
• PDBsum: 2xii
• PubMed: 20665773
• UniProt: Q8A3I4