Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

3N3G

4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important

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 Residues4
DetailsBINDING SITE FOR RESIDUE PEG A 218
ChainResidue
ATYR18
A93N221
A93N221
AHOH500

site_idAC2
Number of Residues4
DetailsBINDING SITE FOR RESIDUE DMS A 219
ChainResidue
ASER89
ATYR90
AGLN100
BLYS44

site_idAC3
Number of Residues13
DetailsBINDING SITE FOR RESIDUE 935 A 220
ChainResidue
AGLY23
ACYS25
AASN67
AGLY68
AMET71
AGLY137
AVAL162
AASN163
AGLY165
AHOH327
AHOH362
AHOH415
AGLN19

site_idAC4
Number of Residues13
DetailsBINDING SITE FOR RESIDUE 93N A 221
ChainResidue
ATYR18
ATYR18
AGLN19
AGLY20
AGLY20
APHE146
ALEU147
ALEU147
AARG149
ATRP186
AASN189
APEG218
APEG218

site_idAC5
Number of Residues12
DetailsBINDING SITE FOR RESIDUE SO4 B 218
ChainResidue
BLYS82
BSER103
BSER103
BARG106
BARG106
BHOH365
BHOH365
BHOH369
BHOH370
BHOH370
BHOH415
BHOH415

site_idAC6
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL B 219
ChainResidue
BTHR14
BGLU15
BSER47
BHOH287

site_idAC7
Number of Residues4
DetailsBINDING SITE FOR RESIDUE GOL B 220
ChainResidue
AHOH275
BVAL16
BHIS188
BHOH273

site_idAC8
Number of Residues9
DetailsBINDING SITE FOR RESIDUE 935 B 221
ChainResidue
BGLY23
BCYS25
BGLY68
BMET71
BGLY137
BVAL162
BASN163
BHIS164
BGLY165

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

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon