1RE1

CRYSTAL STRUCTURE OF CASPASE-3 WITH A NICOTINIC ACID ALDEHYDE INHIBITOR

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	10
Details	BINDING SITE FOR RESIDUE NA3 A 501

Chain	Residue
A	ARG179
B	ARG341
A	SER236
A	HIS237
A	GLY238
A	GLN283
A	CYS285
B	TYR338
B	SER339
B	TRP340

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Functional Information from PROSITE/UniProt

site_id	PS01121
Number of Residues	15
Details	CASPASE_HIS Caspase family histidine active site. HskrsSfvCvLLSHG

Chain	Residue	Details
A	HIS224-GLY238

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site_id	PS01122
Number of Residues	12
Details	CASPASE_CYS Caspase family cysteine active site. KPKLFIIQACRG

Chain	Residue	Details
A	LYS276-GLY287

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	MOD_RES: (Microbial infection) ADP-riboxanated arginine => ECO:0000269|PubMed:35338844, ECO:0000269|PubMed:35446120, ECO:0000269|PubMed:36423631

Chain	Residue	Details
B	ARG341
A	CYS285

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site_id	SWS_FT_FI2
Number of Residues	1
Details	MOD_RES: S-nitrosocysteine; in inhibited form => ECO:0000269|PubMed:10213689

Chain	Residue	Details
A	CYS285

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Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1qx3

Chain	Residue	Details
A	CYS285
A	HIS237
A	GLY238

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site_id	MCSA1
Number of Residues
Details	M-CSA 815

Chain	Residue	Details
A	THR177	electrostatic stabiliser
A	SER178	electrostatic stabiliser
A	HIS237	electrostatic stabiliser, proton acceptor, proton donor
A	GLY238	electrostatic stabiliser
A	CYS285	electrostatic stabiliser

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