PDB Entry (2p86) |
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PDB ID: 2p86 | Resolution: 1.16 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
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: K11002 | ||
Canonical SMILES: C1COCCN1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)c4ccccc4 | ||
Standard InChI: InChI=1S/C31H35N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,18,23,27,29H,16-17,19-22,24H2,(H,32,35)(H,33,36)/b23-18+/t27-,29-/m0/s1 | ||
HET Code: VS1 | PubChem: 9829299 | |
DrugBank: - | ChEMBL: CHEMBL327624 | |
Molecular Formula: C31H35N3O5S | Mol. Weight: 561.22974 | logP: 3.7447 |
HBD: 2 | HBA: 5 | |
#Rotatable Bonds: 11 | TPSA: 104.81 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 25 | A | 18.85 | 13.6 | Vinyl Sulfonyl |
Binding Affinity |
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