6BG0

Caspase-3 Mutant - D9A,D28A,S150D

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	6
Details	binding site for residue NA A 301

Chain	Residue
A	GLN161
C	SER205
C	TRP206
C	TRP214
C	PHE215
C	GLN261

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site_id	AC2
Number of Residues	4
Details	binding site for residue AZI C 301

Chain	Residue
C	HOH402
A	TYR37
A	MET39
C	TYR276

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site_id	AC3
Number of Residues	6
Details	binding site for residue NA B 301

Chain	Residue
B	GLN161
D	SER205
D	TRP206
D	TRP214
D	PHE215
D	GLN261

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site_id	AC4
Number of Residues	6
Details	binding site for residue AZI B 302

Chain	Residue
B	LYS137
B	THR140
B	ASN141
B	ARG144
D	GLU190
D	PHE193

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site_id	AC5
Number of Residues	5
Details	binding site for residue AZI G 101

Chain	Residue
A	SER58
G	ASP2
G	GLU3
G	VAL4
G	HOH203

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site_id	AC6
Number of Residues	10
Details	binding site for Di-peptide ACE F 1 and ASP F 2

Chain	Residue
D	ARG207
D	ASN208
D	SER209
D	TRP214
D	SER249
D	PHE250
D	HOH429
F	GLU3
F	HOH101
F	HOH103

---

site_id	AC7
Number of Residues	10
Details	binding site for Di-peptide ASP F 5 and 0QE F 6

Chain	Residue
B	ARG64
B	HIS121
B	GLY122
B	GLN161
B	CYS163
D	TYR204
D	SER205
D	ARG207
F	VAL4
F	HOH104

---

site_id	AC8
Number of Residues	11
Details	binding site for Di-peptide ACE G 1 and ASP G 2

Chain	Residue
C	ARG207
C	ASN208
C	SER209
C	TRP214
C	SER249
C	PHE250
C	HOH433
G	GLU3
G	AZI101
G	HOH201
G	HOH202

---

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	HIS108-GLY122

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

Chain	Residue	Details
A	LYS154-GLY165

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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
C	ARG207
D	ARG207
B	HIS121
B	CYS163

---

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	MET1
B	MET1

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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	LYS11
B	LYS11

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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	SER26
B	SER26

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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	CYS163
B	CYS163

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues
Details	M-CSA 815

Chain	Residue	Details
A	THR62	electrostatic stabiliser
A	SER63	electrostatic stabiliser
A	HIS121	electrostatic stabiliser, proton acceptor, proton donor
A	GLY122	electrostatic stabiliser
A	CYS163	electrostatic stabiliser

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site_id	MCSA2
Number of Residues
Details	M-CSA 815

Chain	Residue	Details
B	THR62	electrostatic stabiliser
B	SER63	electrostatic stabiliser
B	HIS121	electrostatic stabiliser, proton acceptor, proton donor
B	GLY122	electrostatic stabiliser
B	CYS163	electrostatic stabiliser

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