1I3O

CRYSTAL STRUCTURE OF THE COMPLEX OF XIAP-BIR2 AND CASPASE 3

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
C	0004197	molecular_function	cysteine-type endopeptidase activity
C	0006508	biological_process	proteolysis
C	0008234	molecular_function	cysteine-type peptidase activity
D	0004197	molecular_function	cysteine-type endopeptidase activity
D	0006508	biological_process	proteolysis
D	0008234	molecular_function	cysteine-type peptidase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN E 1

Chain	Residue
E	CYS200
E	CYS203
E	HIS220
E	CYS227

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site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN F 2

Chain	Residue
F	CYS200
F	CYS203
F	HIS220
F	CYS227

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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	PS01282
Number of Residues	68
Details	BIR_REPEAT_1 BIR repeat. EeaRlksfqn.Wpdyahltprelas.AGLyYtgigDqvqCfaCggklknWepgdrawseHrrhfPnCffV

Chain	Residue	Details
E	GLU163-VAL230

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
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
D	ARG341
C	HIS237
C	ALA285

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site_id	SWS_FT_FI2
Number of Residues	2
Details	MOD_RES: N-acetylmethionine => ECO:0007744|PubMed:19413330, ECO:0007744|PubMed:22223895

Chain	Residue	Details
A	MET117
C	MET117

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site_id	SWS_FT_FI3
Number of Residues	2
Details	MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:P70677

Chain	Residue	Details
A	LYS127
C	LYS127

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site_id	SWS_FT_FI4
Number of Residues	2
Details	MOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163

Chain	Residue	Details
A	SER142
C	SER142

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site_id	SWS_FT_FI5
Number of Residues	2
Details	MOD_RES: S-nitrosocysteine; in inhibited form => ECO:0000269|PubMed:10213689

Chain	Residue	Details
A	ALA285
C	ALA285

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Catalytic Information from CSA

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	ALA285	electrostatic stabiliser

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site_id	MCSA2
Number of Residues
Details	M-CSA 815

Chain	Residue	Details
C	THR177	electrostatic stabiliser
C	SER178	electrostatic stabiliser
C	HIS237	electrostatic stabiliser, proton acceptor, proton donor
C	GLY238	electrostatic stabiliser
C	ALA285	electrostatic stabiliser

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