PDB Entry (4tkx)
PDB ID: 4tkx Resolution: 1.6 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25327141 DOI: 10.1002/pro.2589
Protein
Protein Name: Lys-gingipain W83
Uniprot ID/ACC: Q51817 (KGP83_PORGN) Organism: Porphyromonas gingivalis
Gene Symbol: kgp Gene ID: -
Protein Class: HYDROLASE
Ligand
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:   TCK 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 L 29.87 - Halomethyl Carbonyl
Binding Affinity
-