PDB Entry (3hd3) |
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PDB ID: 3hd3 | Resolution: 1.75 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19773167 | DOI: 10.1016/j.bmcl.2009.08.098 | |
Protein |
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Protein Name: Cruzipain | |
Uniprot ID/ACC: P25779 (CYSP_TRYCR) | Organism: Trypanosoma cruzi |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: (1R,2R)-N-[(1E,3S)-1-(benzenesulfonyl)hept-1-en-3-yl]-2-(4-chlorobenzoyl)cyclohexane-1-carboxamide | ||
Canonical SMILES: c1ccccc1S(=O)(=O)/C=C/[C@H](CCCC)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3 | ||
Standard InChI: InChI=1S/C27H32ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-19,22,24-25H,2-3,7-9,12-13H2,1H3,(H,29,31)/b19-18+/t22-,24+,25+/m0/s1 | ||
HET Code: 25B | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C27H32ClNO4S | Mol. Weight: 501.17407 | logP: 5.9917 |
HBD: 1 | HBA: 4 | |
#Rotatable Bonds: 10 | TPSA: 80.31 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 25 | A | 16.27 | 13.8 | Vinyl Sulfonyl |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 100 nM |