PDB Entry (3ij8) |
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PDB ID: 3ij8 | Resolution: 1.43 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19803533 | DOI: 10.1021/bi901400p | |
Protein |
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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 |
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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 |
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