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2C2K

Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors.

Functional Information from GO Data
ChainGOidnamespacecontents
A0004197molecular_functioncysteine-type endopeptidase activity
A0006508biological_processproteolysis
A0008234molecular_functioncysteine-type peptidase activity
B0004197molecular_functioncysteine-type endopeptidase activity
B0006508biological_processproteolysis
B0008234molecular_functioncysteine-type peptidase activity
Functional Information from PDB Data
site_idAC1
Number of Residues24
DetailsBINDING 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
ChainResidue
AMET61
AHOH2061
BASP179
BTYR204
BSER205
BTRP206
BARG207
BASN208
BSER209
BSER249
BPHE250
AARG64
BPHE252
CHOH2238
CHOH2239
CHOH2240
CHOH2242
ASER65
AGLU84
AHIS121
AGLY122
AGLN161
AALA162
ACYS163

Functional Information from PROSITE/UniProt
site_idPS01121
Number of Residues15
DetailsCASPASE_HIS Caspase family histidine active site. HskrsSfvCvLLSHG
ChainResidueDetails
AHIS108-GLY122

site_idPS01122
Number of Residues12
DetailsCASPASE_CYS Caspase family cysteine active site. KPKLFIIQACRG
ChainResidueDetails
ALYS154-GLY165

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsMOD_RES: (Microbial infection) ADP-riboxanated arginine => ECO:0000269|PubMed:35338844, ECO:0000269|PubMed:35446120, ECO:0000269|PubMed:36423631
ChainResidueDetails
BARG207
ACYS163

site_idSWS_FT_FI2
Number of Residues1
DetailsMOD_RES: S-nitrosocysteine; in inhibited form => ECO:0000269|PubMed:10213689
ChainResidueDetails
ACYS163

Catalytic Information from CSA
site_idCSA1
Number of Residues3
DetailsAnnotated By Reference To The Literature 1qx3
ChainResidueDetails
AHIS121
AGLY122
ACYS163

site_idMCSA1
Number of Residues
DetailsM-CSA 815
ChainResidueDetails
ATHR62electrostatic stabiliser
ASER63electrostatic stabiliser
AHIS121electrostatic stabiliser, proton acceptor, proton donor
AGLY122electrostatic stabiliser
ACYS163electrostatic stabiliser

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PDB entries from 2024-07-24

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