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3EDQ

Crystal structure of Caspase-3 with inhibitor AC-LDESD-CHO

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
C0004197molecular_functioncysteine-type endopeptidase activity
C0006508biological_processproteolysis
C0008234molecular_functioncysteine-type peptidase activity
D0004197molecular_functioncysteine-type endopeptidase activity
D0006508biological_processproteolysis
D0008234molecular_functioncysteine-type peptidase activity
Functional Information from PDB Data
site_idAC1
Number of Residues22
DetailsBINDING SITE FOR CHAIN E OF AC-LDESD-CHO PEPTIDE
ChainResidue
AMET61
BTRP206
BARG207
BASN208
BSER209
BTRP214
BGLU248
BSER249
BPHE250
EHOH143
EHOH154
ASER63
EHOH181
EHOH252
EHOH275
AARG64
AHIS121
AGLY122
AGLN161
ACYS163
BTYR204
BSER205

site_idAC2
Number of Residues16
DetailsBINDING SITE FOR CHAIN F OF AC-LDESD-CHO PEPTIDE
ChainResidue
CARG64
CHIS121
CGLY122
CGLN161
CCYS163
DTYR204
DSER205
DTRP206
DARG207
DASN208
DSER209
DTRP214
DSER249
DPHE250
FHOH139
FHOH200

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 Residues2
DetailsMOD_RES: (Microbial infection) ADP-riboxanated arginine => ECO:0000269|PubMed:35338844, ECO:0000269|PubMed:35446120, ECO:0000269|PubMed:36423631
ChainResidueDetails
BARG207
DARG207
CHIS121
CCYS163

site_idSWS_FT_FI2
Number of Residues2
DetailsMOD_RES: S-nitrosocysteine; in inhibited form => ECO:0000269|PubMed:10213689
ChainResidueDetails
ACYS163
CCYS163

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

site_idCSA2
Number of Residues3
DetailsAnnotated By Reference To The Literature 1qx3
ChainResidueDetails
CHIS121
CGLY122
CCYS163

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

site_idMCSA2
Number of Residues
DetailsM-CSA 815
ChainResidueDetails
CTHR62electrostatic stabiliser
CSER63electrostatic stabiliser
CHIS121electrostatic stabiliser, proton acceptor, proton donor
CGLY122electrostatic stabiliser
CCYS163electrostatic stabiliser

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PDB entries from 2024-06-26

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