6BG4

Caspase-3 Mutant- T152D

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
E	0004197	molecular_function	cysteine-type endopeptidase activity
E	0006508	biological_process	proteolysis
E	0008234	molecular_function	cysteine-type peptidase activity
F	0004197	molecular_function	cysteine-type endopeptidase activity
F	0006508	biological_process	proteolysis
F	0008234	molecular_function	cysteine-type peptidase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	7
Details	binding site for residue NA A 301

Chain	Residue
A	GLN161
E	SER205
E	TRP206
E	SER213
E	TRP214
E	PHE215
E	GLN261

---

site_id	AC2
Number of Residues	4
Details	binding site for residue CL A 302

Chain	Residue
A	THR67
A	ASP68
A	LYS53
A	GLY66

---

site_id	AC3
Number of Residues	5
Details	binding site for residue NA A 303

Chain	Residue
A	GLU124
A	GLY125
A	HOH516
A	HOH520
E	HOH403

---

site_id	AC4
Number of Residues	6
Details	binding site for residue AZI A 304

Chain	Residue
A	LYS137
A	THR140
A	ASN141
A	ARG144
E	GLU190
E	PHE193

---

site_id	AC5
Number of Residues	5
Details	binding site for residue NA E 301

Chain	Residue
A	ASP169
E	TRP206
E	LYS259
E	LYS260
E	HOH418

---

site_id	AC6
Number of Residues	4
Details	binding site for residue NA E 302

Chain	Residue
E	LEU236
E	ASN240
E	ILE265
E	HOH444

---

site_id	AC7
Number of Residues	4
Details	binding site for residue NA E 303

Chain	Residue
A	HOH444
E	THR199
E	GLN261
E	ILE262

---

site_id	AC8
Number of Residues	7
Details	binding site for residue NA B 201

Chain	Residue
B	GLN161
F	SER205
F	TRP206
F	SER213
F	TRP214
F	PHE215
F	GLN261

---

site_id	AC9
Number of Residues	4
Details	binding site for residue NA B 202

Chain	Residue
B	ARG64
B	THR67
B	ASP70
B	LEU119

---

site_id	AD1
Number of Residues	4
Details	binding site for residue NA B 203

Chain	Residue
B	ASP169
E	GLU190
F	TYR203
F	HOH430

---

site_id	AD2
Number of Residues	4
Details	binding site for residue CL B 204

Chain	Residue
B	LYS53
B	GLY66
B	THR67
B	ASP68

---

site_id	AD3
Number of Residues	6
Details	binding site for residue NA F 301

Chain	Residue
B	GLY153
B	LYS156
F	ILE187
F	ALA191
F	ASP192
F	HOH425

---

site_id	AD4
Number of Residues	5
Details	binding site for residue NA F 302

Chain	Residue
B	ASP169
F	TRP206
F	LYS259
F	LYS260
F	HOH421

---

site_id	AD5
Number of Residues	5
Details	binding site for residue NA F 303

Chain	Residue
F	VAL243
F	ALA244
F	PHE247
F	LYS260
F	GLN261

---

site_id	AD6
Number of Residues	5
Details	binding site for residue NA F 304

Chain	Residue
F	GLU231
F	MET233
F	LEU269
F	LYS271
F	HOH407

---

site_id	AD7
Number of Residues	4
Details	binding site for residue NA F 305

Chain	Residue
F	LEU236
F	ASN240
F	ILE265
F	HOH444

---

site_id	AD8
Number of Residues	21
Details	binding site for Ac-Asp-Glu-Val-Asp-CMK chain C

Chain	Residue
E	HOH415
A	ARG64
A	HIS121
A	GLY122
A	GLN161
A	CYS163
A	HOH410
C	HOH101
C	HOH102
C	HOH103
E	TYR204
E	SER205
E	TRP206
E	ARG207
E	ASN208
E	SER209
E	TRP214
E	SER249
E	PHE250
E	HOH409
E	HOH412

---

site_id	AD9
Number of Residues	22
Details	binding site for Ac-Asp-Glu-Val-Asp-CMK chain D

Chain	Residue
B	SER58
B	ARG64
B	HIS121
B	GLY122
B	GLN161
B	CYS163
B	HOH312
B	HOH344
D	HOH101
D	HOH102
D	HOH103
F	TYR204
F	SER205
F	TRP206
F	ARG207
F	ASN208
F	SER209
F	TRP214
F	SER249
F	PHE250
F	HOH418
F	HOH431

---

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

---

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

Chain	Residue	Details
A	LYS154-GLY165

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Active site: {"evidences":[{"source":"UniProtKB","id":"P29466","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
Details	Modified residue: {"description":"S-nitrosocysteine; in inhibited form","evidences":[{"source":"PubMed","id":"10213689","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Modified residue: {"description":"(Microbial infection) ADP-riboxanated arginine","evidences":[{"source":"PubMed","id":"35338844","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"35446120","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36423631","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

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

---

site_id	MCSA2
Number of Residues
Details	M-CSA 815

Chain

Residue

Details

---