2C2K
Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004197 | molecular_function | cysteine-type endopeptidase activity |
| A | 0006508 | biological_process | proteolysis |
| A | 0008234 | molecular_function | cysteine-type peptidase activity |
| B | 0004197 | molecular_function | cysteine-type endopeptidase activity |
| B | 0006508 | biological_process | proteolysis |
| B | 0008234 | molecular_function | cysteine-type peptidase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR CHAIN C OF 12-TETRAOXO-1-PHENYL- (5S,8R,11S)-8-(2-CARBOXYETHYL)-5- (CARBOXYMETHYL)-14-(4-ETHOXY-4-OXOBUTANOYL)-11 ETHOXY-4-OXOBUTANOYL)-11 12-TETRAOXO-1-PHENYL- ACID |
| Chain | Residue |
| A | MET61 |
| A | HOH2061 |
| B | ASP179 |
| B | TYR204 |
| B | SER205 |
| B | TRP206 |
| B | ARG207 |
| B | ASN208 |
| B | SER209 |
| B | SER249 |
| B | PHE250 |
| A | ARG64 |
| B | PHE252 |
| C | HOH2238 |
| C | HOH2239 |
| C | HOH2240 |
| C | HOH2242 |
| A | SER65 |
| A | GLU84 |
| A | HIS121 |
| A | GLY122 |
| A | GLN161 |
| A | ALA162 |
| A | CYS163 |
Functional Information from PROSITE/UniProt
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | Active site: {"evidences":[{"source":"UniProtKB","id":"P29466","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | Modified residue: {"description":"S-nitrosocysteine; in inhibited form","evidences":[{"source":"PubMed","id":"10213689","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 1 |
| Details | Modified residue: {"description":"(Microbial infection) ADP-riboxanated arginine","evidences":[{"source":"PubMed","id":"35338844","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"35446120","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36423631","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 3 |
| Details | Annotated By Reference To The Literature 1qx3 |
| Chain | Residue | Details |
| A | HIS121 | |
| A | GLY122 | |
| A | CYS163 |
| site_id | MCSA1 |
| Number of Residues | |
| Details | M-CSA 815 |
| Chain | Residue | Details |
| A | THR62 | electrostatic stabiliser |
| A | SER63 | electrostatic stabiliser |
| A | HIS121 | electrostatic stabiliser, proton acceptor, proton donor |
| A | GLY122 | electrostatic stabiliser |
| A | CYS163 | electrostatic stabiliser |
