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2CNK

Crystal structures of caspase-3 in complex with aza-peptide epoxide 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 Residues31
DetailsBINDING SITE FOR CHAIN I OF AZA-PEPTIDE EXPOXIDE
ChainResidue
ASER63
AGLN161
AALA162
ACYS163
AGLY165
ATHR166
AHOH2063
AHOH2074
BASP179
BSER205
BTRP206
AARG64
BARG207
BASN208
BSER209
BTRP214
BSER249
BPHE250
BPHE252
BHOH2121
IHOH2003
IHOH2004
ASER65
IHOH2005
IHOH2006
AGLU84
AHIS121
AGLY122
AGLU123
AGLU123
APHE128

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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