PDB Entry (2p7u) |
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PDB ID: 2p7u | Resolution: 1.65 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19620707 | DOI: 10.1074/jbc.M109.014340 | |
Protein |
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Protein Name: Cysteine protease | |
Uniprot ID/ACC: Q95PM0 (Q95PM0_TRYBR) | Organism: Trypanosoma brucei rhodesiense |
Gene Symbol: rhodesain | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: K11777 | ||
Canonical SMILES: c1ccccc1CC(=O)N[C@@H](CCc2ccccc2)/C=C/S(=O)(=O)c3ccccc3 | ||
Standard InChI: InChI=1S/C25H25NO3S/c27-25(20-22-12-6-2-7-13-22)26-23(17-16-21-10-4-1-5-11-21)18-19-30(28,29)24-14-8-3-9-15-24/h1-15,18-19,23H,16-17,20H2,(H,26,27)/b19-18+/t23-/m0/s1 | ||
HET Code: D1R | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C25H25NO3S | Mol. Weight: 419.15552 | logP: 4.3343 |
HBD: 1 | HBA: 3 | |
#Rotatable Bonds: 9 | TPSA: 63.24 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 25 | A | 18.81 | 13.47 | Vinyl Sulfonyl |
Binding Affinity |
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