3S70

Crystal structure of active caspase-6 bound with Ac-VEID-CHO solved by As-SAD

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0001650	cellular_component	fibrillar center
A	0002218	biological_process	activation of innate immune response
A	0004175	molecular_function	endopeptidase activity
A	0004197	molecular_function	cysteine-type endopeptidase activity
A	0005515	molecular_function	protein binding
A	0005634	cellular_component	nucleus
A	0005654	cellular_component	nucleoplasm
A	0005737	cellular_component	cytoplasm
A	0005829	cellular_component	cytosol
A	0006508	biological_process	proteolysis
A	0006915	biological_process	apoptotic process
A	0008233	molecular_function	peptidase activity
A	0008234	molecular_function	cysteine-type peptidase activity
A	0016540	biological_process	protein autoprocessing
A	0016787	molecular_function	hydrolase activity
A	0030855	biological_process	epithelial cell differentiation
A	0042802	molecular_function	identical protein binding
A	0043065	biological_process	positive regulation of apoptotic process
A	0043067	biological_process	regulation of programmed cell death
A	0043525	biological_process	positive regulation of neuron apoptotic process
A	0051604	biological_process	protein maturation
A	0060545	biological_process	positive regulation of necroptotic process
A	0070269	biological_process	pyroptotic inflammatory response
A	0072332	biological_process	intrinsic apoptotic signaling pathway by p53 class mediator
A	0072734	biological_process	cellular response to staurosporine
A	0097284	biological_process	hepatocyte apoptotic process
C	0001650	cellular_component	fibrillar center
C	0002218	biological_process	activation of innate immune response
C	0004175	molecular_function	endopeptidase activity
C	0004197	molecular_function	cysteine-type endopeptidase activity
C	0005515	molecular_function	protein binding
C	0005634	cellular_component	nucleus
C	0005654	cellular_component	nucleoplasm
C	0005737	cellular_component	cytoplasm
C	0005829	cellular_component	cytosol
C	0006508	biological_process	proteolysis
C	0006915	biological_process	apoptotic process
C	0008233	molecular_function	peptidase activity
C	0008234	molecular_function	cysteine-type peptidase activity
C	0016540	biological_process	protein autoprocessing
C	0016787	molecular_function	hydrolase activity
C	0030855	biological_process	epithelial cell differentiation
C	0042802	molecular_function	identical protein binding
C	0043065	biological_process	positive regulation of apoptotic process
C	0043067	biological_process	regulation of programmed cell death
C	0043525	biological_process	positive regulation of neuron apoptotic process
C	0051604	biological_process	protein maturation
C	0060545	biological_process	positive regulation of necroptotic process
C	0070269	biological_process	pyroptotic inflammatory response
C	0072332	biological_process	intrinsic apoptotic signaling pathway by p53 class mediator
C	0072734	biological_process	cellular response to staurosporine
C	0097284	biological_process	hepatocyte apoptotic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CAC A 2

Chain	Residue
A	CYS264
B	VAL1

---

site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CAC A 3

Chain	Residue
A	ARG164
A	TYR210
A	GLU214
A	CYS277
A	ALA279
A	HOH464
C	ALA279

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE CAC A 6

Chain	Residue
A	THR75
A	VAL85
A	CYS87
C	CAC5

---

site_id	AC4
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CAC A 7

Chain	Residue
A	ASN51
A	CYS68
A	ARG71
A	ASN89
C	GLU53
C	ARG54
C	ASP90

---

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE ACT A 1

Chain	Residue
A	ARG71
C	GLU53
C	ARG65
C	GLY66
C	HOH312
C	HOH369
C	HOH395

---

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE MG A 302

Chain	Residue
A	ARG260
A	HOH368
C	ARG260

---

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CAC C 1

Chain	Residue
A	ALA279
C	ARG164
C	TYR210
C	GLU214
C	CYS277
C	ALA279
C	HOH410

---

site_id	AC8
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CAC C 4

Chain	Residue
C	CYS264
D	VAL1

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE CAC C 5

Chain	Residue
A	CAC6
A	ASP72
C	CYS68
C	ALA69
C	ASP72

---

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE CAC C 8

Chain	Residue
C	THR75
C	VAL85
C	CYS87

---

site_id	BC2
Number of Residues	19
Details	BINDING SITE FOR CHAIN B OF ALDEHYDE INHIBITOR AC-VEID-CHO

Chain	Residue
A	CAC2
A	ARG64
A	HIS121
A	GLN161
A	CYS163
A	TYR217
A	SER218
A	HIS219
A	ARG220
A	GLU221
A	THR222
A	HOH407
A	HOH536
B	HOH172
B	HOH203
B	HOH469
B	HOH520
B	HOH611
B	HOH627

---

site_id	BC3
Number of Residues	22
Details	BINDING SITE FOR CHAIN D OF ALDEHYDE INHIBITOR AC-VEID-CHO

Chain	Residue
C	CAC4
C	ARG64
C	HIS121
C	GLY122
C	GLN161
C	CYS163
C	TYR217
C	SER218
C	HIS219
C	ARG220
C	GLU221
C	THR222
D	HOH109
D	HOH156
D	HOH194
D	HOH305
D	HOH375
D	HOH495
D	HOH534
D	HOH598
D	HOH675
D	HOH677

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	HIS108-GLY122

---

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

Chain	Residue	Details
A	LYS154-GLY165

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	Region: {"description":"Tri-arginine exosite","evidences":[{"source":"PubMed","id":"30420425","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	34
Details	Region: {"description":"130's region","evidences":[{"source":"PubMed","id":"28154009","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Active site: {"evidences":[{"source":"PubMed","id":"30420425","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	Active site: {"evidences":[{"source":"PubMed","id":"16123779","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19133298","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19694615","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"20890311","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"28864531","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"30420425","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Modified residue: {"description":"Phosphoserine","evidences":[{"source":"UniProtKB","id":"O08738","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	Modified residue: {"description":"Phosphoserine; by NUAK1 and AMPK","evidences":[{"source":"PubMed","id":"15273717","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22483120","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"32029622","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	4
Details	Lipidation: {"description":"S-palmitoyl cysteine","evidences":[{"source":"PubMed","id":"27911442","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---