4JJ7

Caspase-3 specific unnatural amino acid-based 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

Functional Information from PDB Data

site_id	AC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE DTD A 601

Chain	Residue
A	TYR392
A	ASP454
A	MET459

---

site_id	AC2
Number of Residues	10
Details	BINDING SITE FOR RESIDUE DTD A 602

Chain	Residue
A	HOH874
A	HOH876
A	HOH913
A	HOH1001
A	TYR334
A	THR337
A	GLU396
A	PHE399
A	LEU401
A	THR469

---

site_id	AC3
Number of Residues	24
Details	BINDING SITE FOR CHAIN B OF CASPASE INHIBITOR

Chain	Residue
A	ARG258
A	ARG260
A	ASN261
A	SER316
A	HIS317
A	GLY318
A	GLN358
A	CYS360
A	SER411
A	TYR412
A	ARG413
A	PRO415
B	HOH601
B	HOH602
B	HOH603
B	HOH604
B	HOH605
B	HOH607
B	HOH608
B	HOH609
B	HOH611
B	HOH613
B	HOH614
B	HOH615

---

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

---

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

Chain	Residue	Details
A	LYS351-GLY362

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	ACT_SITE: ACT_SITE => ECO:0000269|PubMed:10508785

Chain	Residue	Details
A	HIS317
A	CYS360

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	SITE: Cleavage; by CASP6 => ECO:0000269|PubMed:22858542

Chain	Residue	Details
A	ASP374

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	SITE: Cleavage; by autocatalytic cleavage => ECO:0000269|PubMed:8962078, ECO:0000269|PubMed:9184224

Chain	Residue	Details
A	ASP384

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:O89110

Chain	Residue	Details
A	LYS224

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	MOD_RES: Phosphotyrosine => ECO:0007744|PubMed:15592455

Chain	Residue	Details
A	TYR334

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	MOD_RES: Phosphotyrosine; by SRC => ECO:0000269|PubMed:16619028, ECO:0000269|PubMed:27109099

Chain	Residue	Details
A	TYR380

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	MOD_RES: Phosphoserine; by CDK1 => ECO:0000269|PubMed:20937773

Chain	Residue	Details
A	SER387

---

site_id	SWS_FT_FI8
Number of Residues	1
Details	MOD_RES: (Microbial infection) ADP-riboxanated arginine => ECO:0000269|PubMed:35338844, ECO:0000269|PubMed:35446120

Chain	Residue	Details
A	ARG413

---

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

---