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3IEJ

Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements

Functional Information from GO Data
ChainGOidnamespacecontents
A0006508biological_processproteolysis
A0008234molecular_functioncysteine-type peptidase activity
B0006508biological_processproteolysis
B0008234molecular_functioncysteine-type peptidase activity
Functional Information from PDB Data
site_idAC1
Number of Residues14
DetailsBINDING SITE FOR RESIDUE 599 A 221
ChainResidue
AGLY23
AHIS164
AGLY165
APHE211
AGLN219
AHOH255
AASN67
AGLY68
APHE70
AMET71
ATYR118
AASN161
AVAL162
AASN163

site_idAC2
Number of Residues15
DetailsBINDING SITE FOR RESIDUE 599 B 221
ChainResidue
BSER25
BASN67
BGLY68
BPHE70
BMET71
BTYR118
BASN161
BVAL162
BASN163
BHIS164
BGLY165
BPHE211
BGLN219
BGLY220
BHOH253

Functional Information from PROSITE/UniProt
site_idPS00639
Number of Residues11
DetailsTHIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. VNHGVLVVGYG
ChainResidueDetails
AVAL162-GLY172

site_idPS00640
Number of Residues20
DetailsTHIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. YWLvKNSWghnFGeeGYIrM
ChainResidueDetails
ATYR179-MET198

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsACT_SITE: ACT_SITE => ECO:0000250
ChainResidueDetails
ASER25
AHIS164
AASN184
BSER25
BHIS164
BASN184

Catalytic Information from CSA
site_idMCSA1
Number of Residues4
DetailsM-CSA 814
ChainResidueDetails
AGLN19electrostatic stabiliser
ASER25nucleofuge, nucleophile, proton acceptor, proton donor
AHIS164proton acceptor, proton donor
AASN184electrostatic stabiliser

site_idMCSA2
Number of Residues4
DetailsM-CSA 814
ChainResidueDetails
BGLN19electrostatic stabiliser
BSER25nucleofuge, nucleophile, proton acceptor, proton donor
BHIS164proton acceptor, proton donor
BASN184electrostatic stabiliser

218853

數據於2024-04-24公開中

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