5MTK

Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199)

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	11
Details	binding site for residue N7N A 301

Chain	Residue
A	ARG179
B	HIS342
B	ARG383
A	SER236
A	HIS237
A	GLN283
A	ALA284
A	CYS285
B	SER339
B	TRP340
B	ARG341

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Functional Information from PROSITE/UniProt

site_id	PS00455
Number of Residues	12
Details	AMP_BINDING Putative AMP-binding domain signature. MPTSSGSEGnVK

Chain	Residue	Details
A	MET123-LYS134

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

Chain	Residue	Details
A	HIS224-GLY238

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

Chain	Residue	Details
A	LYS276-GLY287

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"evidences":[{"source":"PubMed","id":"1574116","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI2
Number of Residues	1
Details	Active site: {"evidences":[{"source":"PubMed","id":"1574116","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"32051255","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI3
Number of Residues	2
Details	Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)","evidences":[{"source":"PubMed","id":"30065070","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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Catalytic Information from CSA

site_id	MCSA1
Number of Residues	1
Details	M-CSA 718

Chain	Residue	Details
B	GLU390	electrostatic stabiliser
A	GLY238	electrostatic stabiliser
A	CYS285	nucleofuge, nucleophile, proton acceptor, proton donor
A	ARG286	electrostatic stabiliser

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