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3N4C

6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors

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 EF3 A 218
ChainResidue
AGLN19
AASN163
AGLY165
APHE211
BPHE211
BEF3218
AGLY23
ACYS25
AASN67
AGLY69
APHE70
AMET71
AGLY137
AVAL162

site_idAC2
Number of Residues3
DetailsBINDING SITE FOR RESIDUE DMS A 219
ChainResidue
ATYR90
AGLN100
BLYS44

site_idAC3
Number of Residues12
DetailsBINDING SITE FOR RESIDUE EF3 B 218
ChainResidue
AEF3218
BGLN19
BGLY23
BALA24
BCYS25
BASN67
BMET71
BGLY137
BVAL162
BASN163
BHIS164
BGLY165

site_idAC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE SO4 B 219
ChainResidue
BLYS82
BSER103
BSER103
BARG106
BARG106
BHOH305
BHOH305

site_idAC5
Number of Residues3
DetailsBINDING SITE FOR RESIDUE DMS B 220
ChainResidue
BASP85
BSER89
BGLN100

Functional Information from PROSITE/UniProt
site_idPS00139
Number of Residues12
DetailsTHIOL_PROTEASE_CYS Eukaryotic thiol (cysteine) proteases cysteine active site. QGsCGACWAfSA
ChainResidueDetails
AGLN19-ALA30

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
ACYS25
AHIS164
AASN184
BCYS25
BHIS164
BASN184

Catalytic Information from CSA
site_idMCSA1
Number of Residues4
DetailsM-CSA 814
ChainResidueDetails
AGLN19electrostatic stabiliser
ACYS25nucleofuge, nucleophile, proton acceptor, proton donor
AHIS164proton acceptor, proton donor
AASN184electrostatic stabiliser

site_idMCSA2
Number of Residues4
DetailsM-CSA 814
ChainResidueDetails
BGLN19electrostatic stabiliser
BCYS25nucleofuge, nucleophile, proton acceptor, proton donor
BHIS164proton acceptor, proton donor
BASN184electrostatic stabiliser

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PDB entries from 2024-10-30

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