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2H5J

Crystal strusture of caspase-3 with inhibitor Ac-DMQD-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 Residues20
DetailsBINDING SITE FOR CHAIN E OF AC-DMQD-CHO
ChainResidue
AARG64
BASN208
BSER209
BTRP214
BSER249
BPHE250
BPHE256
BHOH488
EHOH365
EHOH507
EHOH539
AHIS121
EHOH744
AGLY122
AGLN161
ACYS163
BTYR204
BSER205
BTRP206
BARG207

site_idAC2
Number of Residues23
DetailsBINDING SITE FOR CHAIN F OF AC-DMQD-CHO
ChainResidue
CARG64
CHIS121
CGLY122
CGLN161
CCYS163
CHOH720
DTYR204
DSER205
DTRP206
DARG207
DASN208
DSER209
DTRP214
DSER249
DPHE250
DPHE256
DHOH405
DHOH547
FHOH448
FHOH546
FHOH621
FHOH630
FHOH649

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_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 2024-04-24

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