PDB Entry (2yjb) |
||
| ||
PDB ID: 2yjb | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21898833 | DOI: 10.1002/CMDC.201100353 | |
Protein |
|
Protein Name: Procathepsin L | |
Uniprot ID/ACC: P07711 (CATL1_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: CTSL | Gene ID: 1514 |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: (2S,4R)-4-(2-chlorobenzenesulfonyl)-N-(1-cyanocyclopropyl)-1-{1-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl}pyrrolidine-2-carboxamide | ||
Canonical SMILES: FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(C#N)CC4)S(=O)(=O)c5ccccc5Cl | ||
Standard InChI: InChI=1S/C26H23ClF3N3O4S/c27-19-3-1-2-4-21(19)38(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)26(28,29)30/h1-8,18,20H,9-14H2,(H,32,34)/t18-,20+/m1/s1 | ||
HET Code: YJ9 | PubChem: 51031603 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C26H23ClF3N3O4S | Mol. Weight: 565.105 | logP: 4.00618 |
HBD: 1 | HBA: 5 | |
#Rotatable Bonds: 6 | TPSA: 107.34 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.12 | 12.7 | Nitrile |
Binding Affinity |
|
Database Name | Value |
PDBBind | IC50 : 95 nM |