PDB Entry (4amw)
PDB ID: 4amw Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23902768 DOI: 10.1074/JBC.M113.485896
Protein
Protein Name: Alpha-1,4-glucan lyase isozyme 1
Uniprot ID/ACC: Q9STC1 (Q9STC1_GRALE) Organism: Gracilariopsis lemaneiformis (Red alga) (Gracilaria lemaneiformis)
Gene Symbol: Ag111 Gene ID: -
Protein Class: LYASE
Ligand
Ligand Name:   5-fluoro-alpha-L-idopyranose
Canonical SMILES:   OC[C@@]1(F)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O
Standard InChI:   InChI=1S/C6H11FO6/c7-6(1-8)4(11)2(9)3(10)5(12)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6+/m1/s1
HET Code:   B9D PubChem:   44241502
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H11FO6 Mol. Weight:   198.05397 logP:   -2.9242
HBD:   5 HBA:   6
#Rotatable Bonds:   1 TPSA:   110.38
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Acyl Substitution ASP 553 A 11.45 6.64 Hemiacetal
Binding Affinity
-