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6QBS

The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K

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 Residues18
Detailsbinding site for residue HVW A 301
ChainResidue
AGLN19
ATYR67
AMET68
AALA134
ALEU160
AASN161
AHIS162
AHOH421
BTYR282
BLEU424
ACYS25
ATRP26
AGLU59
AASN60
AASP61
AGLY64
AGLY65
AGLY66

site_idAC2
Number of Residues6
Detailsbinding site for residue CA A 302
ChainResidue
AGLU59
AASN70
AGLN73
BGLU274
BASN285
BGLN288

site_idAC3
Number of Residues4
Detailsbinding site for residue CL A 303
ChainResidue
ALYS122
ALYS176
AARG198
AASN199

site_idAC4
Number of Residues5
Detailsbinding site for residue CL B 502
ChainResidue
BLYS337
BLYS391
BARG413
BASN414
BHOH709

site_idAC5
Number of Residues21
Detailsbinding site for Di-peptide HVW B 501 and CYS B 240
ChainResidue
BGLN234
BGLY238
BSER239
BTRP241
BALA242
BPHE243
BSER244
BGLU274
BASP276
BGLY279
BGLY280
BGLY281
BALA349
BTHR355
BLEU375
BASN376
BHIS377
BALA378
BHOH630
BHOH670
BHOH726

Functional Information from PROSITE/UniProt
site_idPS00139
Number of Residues12
DetailsTHIOL_PROTEASE_CYS Eukaryotic thiol (cysteine) proteases cysteine active site. QGqCGSCWAfSS
ChainResidueDetails
AGLN19-SER30

site_idPS00639
Number of Residues11
DetailsTHIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. LNHAVLAVGYG
ChainResidueDetails
ALEU160-GLY170

site_idPS00640
Number of Residues20
DetailsTHIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. HWIiKNSWgenWGnkGYIlM
ChainResidueDetails
AHIS177-MET196

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsACT_SITE: ACT_SITE => ECO:0000250
ChainResidueDetails
ACYS25
AHIS162
AASN182
BCYS240
BHIS377
BASN397

218853

PDB entries from 2024-04-24

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