PDB Entry (4rbm) |
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PDB ID: 4rbm | Resolution: 1.75 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25266723 | DOI: 10.1074/jbc.M114.602052 | |
Protein |
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Protein Name: Lys-gingipain W83 | |
Uniprot ID/ACC: Q51817 (KGP83_PORGN) | Organism: Porphyromonas gingivalis |
Gene Symbol: kgp | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: TLCK | ||
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl | ||
Standard InChI: InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1 | ||
HET Code: CKC | PubChem: 73094 | |
DrugBank: DB08603 | ChEMBL: CHEMBL466465 | |
Molecular Formula: C14H21ClN2O3S | Mol. Weight: 332.09613 | logP: 1.57882 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 9 | TPSA: 89.26 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | CYS 477 | A | 29.08 | 11.22 | Halomethyl Carbonyl |
Binding Affinity |
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