PDB Entry (1tlo) |
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PDB ID: 1tlo | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 15491615 | DOI: 10.1016/j.jmb.2004.09.016 | |
Protein |
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Protein Name: Calpain-1 catalytic subunit | |
Uniprot ID/ACC: P97571 (CAN1_RAT) | Organism: Rattus norvegicus (Rat) |
Gene Symbol: Capn1 | Gene ID: 29153 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: E64 | ||
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(O)=O)C(=O)NCCCCNC(N)=N | ||
Standard InChI: InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1 | ||
HET Code: E64 | PubChem: 439487 | |
DrugBank: - | ChEMBL: CHEMBL1458713 | |
Molecular Formula: C15H27N5O5 | Mol. Weight: 357.20123 | logP: -1.25123 |
HBD: 6 | HBA: 5 | |
#Rotatable Bonds: 11 | TPSA: 169.93 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Epoxide Opening | CYS 115 | A | 18.52 | 15.54 | Epoxide |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 100000 nM |