4PS1

Caspase-8 specific unnatural amino acid peptides

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 DTT A 501

Chain	Residue
A	THR337
A	GLU396
A	THR469
A	HOH669

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site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DTT B 501

Chain	Residue
B	THR337
B	GLU396
B	THR469
B	HOH632
B	HOH643

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DTT C 501

Chain	Residue
C	THR337
C	GLU396
C	THR469
C	HOH626
D	HOH743

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site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DTT D 501

Chain	Residue
C	HOH680
D	THR337
D	GLU396
D	THR469
D	HOH647

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Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	HIS304-GLY318

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

Chain	Residue	Details
A	LYS351-GLY362

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	8
Details	ACT_SITE: ACT_SITE => ECO:0000269|PubMed:10508785

Chain	Residue	Details
A	HIS317
A	CYS360
B	HIS317
B	CYS360
C	HIS317
C	CYS360
D	HIS317
D	CYS360

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	SITE: Cleavage; by CASP6 => ECO:0000269|PubMed:22858542

Chain	Residue	Details
A	ASP374
B	ASP374
C	ASP374
D	ASP374

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	SITE: Cleavage; by autocatalytic cleavage => ECO:0000269|PubMed:8962078, ECO:0000269|PubMed:9184224

Chain	Residue	Details
A	ASP384
B	ASP384
C	ASP384
D	ASP384

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:O89110

Chain	Residue	Details
A	LYS224
B	LYS224
C	LYS224
D	LYS224

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	MOD_RES: Phosphotyrosine => ECO:0007744|PubMed:15592455

Chain	Residue	Details
A	TYR334
B	TYR334
C	TYR334
D	TYR334

---

site_id	SWS_FT_FI6
Number of Residues	4
Details	MOD_RES: Phosphotyrosine; by SRC => ECO:0000269|PubMed:16619028, ECO:0000269|PubMed:27109099

Chain	Residue	Details
A	TYR380
B	TYR380
C	TYR380
D	TYR380

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	MOD_RES: Phosphoserine; by CDK1 => ECO:0000269|PubMed:20937773

Chain	Residue	Details
A	SER387
B	SER387
C	SER387
D	SER387

---

site_id	SWS_FT_FI8
Number of Residues	4
Details	MOD_RES: (Microbial infection) ADP-riboxanated arginine => ECO:0000269|PubMed:35338844, ECO:0000269|PubMed:35446120

Chain	Residue	Details
A	ARG413
B	ARG413
C	ARG413
D	ARG413

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	4
Details	M-CSA 818

Chain	Residue	Details
A	ARG258	electrostatic stabiliser
A	HIS317	proton acceptor, proton donor
A	GLY318	electrostatic stabiliser
A	CYS360	nucleofuge, nucleophile, proton acceptor, proton donor

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site_id	MCSA2
Number of Residues	4
Details	M-CSA 818

Chain	Residue	Details
B	ARG258	electrostatic stabiliser
B	HIS317	proton acceptor, proton donor
B	GLY318	electrostatic stabiliser
B	CYS360	nucleofuge, nucleophile, proton acceptor, proton donor

---

site_id	MCSA3
Number of Residues	4
Details	M-CSA 818

Chain	Residue	Details
C	ARG258	electrostatic stabiliser
C	HIS317	proton acceptor, proton donor
C	GLY318	electrostatic stabiliser
C	CYS360	nucleofuge, nucleophile, proton acceptor, proton donor

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site_id	MCSA4
Number of Residues	4
Details	M-CSA 818

Chain	Residue	Details
D	ARG258	electrostatic stabiliser
D	HIS317	proton acceptor, proton donor
D	GLY318	electrostatic stabiliser
D	CYS360	nucleofuge, nucleophile, proton acceptor, proton donor

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