PDB Entry (2c2k)
PDB ID: 2c2k Resolution: 1.87 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16970398 DOI: 10.1021/JM0601405
Protein
Protein Name: Caspase-3
Uniprot ID/ACC: P42574 (CASP3_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: CASP3 Gene ID: 836
Protein Class: HYDROLASE
Ligand
Ligand Name:   (4S)‐4‐[(2S)‐2‐{[(benzyloxy)carbonyl]amino}‐3‐carboxylatopropanamido]‐4‐{[(1S)‐1‐[N'‐(carboxylatomethyl)‐N'‐[(2E)‐4‐ethoxy‐4‐oxobut‐2‐enoyl]hydrazinecarbonyl]‐2‐methylpropyl]carbamoyl}butanoate
Canonical SMILES:   CCOC(=O)\C=C\C(=O)N(CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(C)C
Standard InChI:   InChI=1S/C30H39N5O14/c1-4-48-25(43)13-11-21(36)35(15-24(41)42)34-29(46)26(17(2)3)33-27(44)19(10-12-22(37)38)31-28(45)20(14-23(39)40)32-30(47)49-16-18-8-6-5-7-9-18/h5-9,11,13,17,19-20,26H,4,10,12,14-16H2,1-3H3,(H,31,45)(H,32,47)(H,33,44)(H,34,46)(H,37,38)(H,39,40)(H,41,42)/b13-11+/t19-,20-,26-/m0/s1
HET Code:   AA1 PubChem:   11411389
DrugBank:   - ChEMBL:   CHEMBL300991
Molecular Formula:   C30H39N5O14 Mol. Weight:   693.2493 logP:   -0.6898
HBD:   7 HBA:   11
#Rotatable Bonds:   19 TPSA:   284.14
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 163 A 17.36 14.07 Vinyl Carbonyl
Binding Affinity
-