PDB Entry (1cte) |
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PDB ID: 1cte | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 7890671 | DOI: 10.1074/jbc.270.10.5527 | |
Protein |
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Protein Name: Cathepsin B | |
Uniprot ID/ACC: P00787 (CATB_RAT) | Organism: Rattus norvegicus (Rat) |
Gene Symbol: Ctsb | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 2-pyridyl disulfide | ||
Canonical SMILES: n1ccccc1SSc2ncccc2 | ||
Standard InChI: InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H | ||
HET Code: PYS | PubChem: 65093 | |
DrugBank: - | ChEMBL: CHEMBL118678 | |
Molecular Formula: C10H8N2S2 | Mol. Weight: 220.0129 | logP: 3.276 |
HBD: 0 | HBA: 4 | |
#Rotatable Bonds: 3 | TPSA: 25.78 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Disulfide Formation | CYS 29 | A | 18.94 | 99.99 | Disulfide |
Binding Affinity |
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