PDB Entry (3ij8)
PDB ID: 3ij8 Resolution: 1.43 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19803533 DOI: 10.1021/bi901400p
Protein
Protein Name: Pancreatic alpha-amylase
Uniprot ID/ACC: P04746 (AMYP_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: AMY2A Gene ID: 279
Protein Class: HYDROLASE
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 197 A 12.55 10.52 Hemiacetal
Binding Affinity
-