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5MMV

Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)

Functional Information from GO Data
ChainGOidnamespacecontents
A0004197molecular_functioncysteine-type endopeptidase activity
A0006508biological_processproteolysis
A0008234molecular_functioncysteine-type peptidase activity
B0004197molecular_functioncysteine-type endopeptidase activity
B0006508biological_processproteolysis
B0008234molecular_functioncysteine-type peptidase activity
Functional Information from PDB Data
site_idAC1
Number of Residues13
Detailsbinding site for residue WE0 A 301
ChainResidue
AARG179
BTRP340
BARG341
BHIS342
BARG383
ASER236
AHIS237
AGLN283
ACYS285
AHOH415
AHOH442
BVAL338
BSER339

Functional Information from PROSITE/UniProt
site_idPS00455
Number of Residues12
DetailsAMP_BINDING Putative AMP-binding domain signature. MPTSSGSEGnVK
ChainResidueDetails
AMET123-LYS134

site_idPS01121
Number of Residues15
DetailsCASPASE_HIS Caspase family histidine active site. HktsdStfLvFMSHG
ChainResidueDetails
AHIS224-GLY238

site_idPS01122
Number of Residues12
DetailsCASPASE_CYS Caspase family cysteine active site. KPKVIIIQACRG
ChainResidueDetails
ALYS276-GLY287

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues1
DetailsACT_SITE: ACT_SITE => ECO:0000269|PubMed:1574116
ChainResidueDetails
AHIS237

site_idSWS_FT_FI2
Number of Residues1
DetailsACT_SITE: ACT_SITE => ECO:0000269|PubMed:1574116, ECO:0000305|PubMed:32051255
ChainResidueDetails
ACYS285

site_idSWS_FT_FI3
Number of Residues2
DetailsCROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:30065070
ChainResidueDetails
ALYS134

Catalytic Information from CSA
site_idMCSA1
Number of Residues1
DetailsM-CSA 718
ChainResidueDetails
BGLU390electrostatic stabiliser
AGLY238electrostatic stabiliser
ACYS285nucleofuge, nucleophile, proton acceptor, proton donor
AARG286electrostatic stabiliser

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PDB entries from 2024-10-30

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