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3H8C

A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14)

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 Residues23
DetailsBINDING SITE FOR RESIDUE NSZ A 300
ChainResidue
AARG8
AGLY61
AGLU63
AASN66
AGLY67
AGLY68
ALEU69
AMET70
AALA135
AALA138
AMET161
AGLU9
AASP162
AHOH221
AHOH259
BPHE145
ALYS10
AGLY11
AASN18
AGLN19
AGLY20
ACYS22
ACSD25

site_idAC2
Number of Residues23
DetailsBINDING SITE FOR RESIDUE NSZ B 400
ChainResidue
APHE145
BARG8
BGLU9
BLYS10
BGLY11
BASN18
BGLN19
BGLY20
BCYS22
BCSD25
BGLU63
BASN66
BGLY67
BGLY68
BLEU69
BMET70
BALA135
BALA138
BGLY139
BASP162
BTRP189
BHOH257
BHOH266

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

site_idPS00639
Number of Residues11
DetailsTHIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. MDHGVLVVGYG
ChainResidueDetails
AMET161-GLY171

site_idPS00640
Number of Residues20
DetailsTHIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. YWLvKNSWgeeWGmgGYVkM
ChainResidueDetails
ATYR182-MET201

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: ACT_SITE => ECO:0000305|PubMed:9468501
ChainResidueDetails
ACSD25
BCSD25

site_idSWS_FT_FI2
Number of Residues4
DetailsACT_SITE:
ChainResidueDetails
AHIS163
AASN187
BHIS163
BASN187

site_idSWS_FT_FI3
Number of Residues2
DetailsCARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269|PubMed:12754519, ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218
ChainResidueDetails
AASN108
BASN108

Catalytic Information from CSA
site_idCSA1
Number of Residues2
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
AASN187
AHIS163

site_idCSA2
Number of Residues2
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
BASN187
BHIS163

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
AGLN19
AHIS163

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
BGLN19
BHIS163

site_idCSA5
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
AASN187
AGLN19
AHIS163

site_idCSA6
Number of Residues3
DetailsAnnotated By Reference To The Literature 1pad
ChainResidueDetails
BASN187
BGLN19
BHIS163

223790

PDB entries from 2024-08-14

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