Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T11388 Target Info
Target Name Cathepsin K (CTSK)
Synonyms Cathepsin X; Cathepsin O2; Cathepsin O; CTSO2; CTSO
Target Type Clinical trial Target
Gene Name CTSK
Biochemical Class Peptidase
UniProt ID
CATK_HUMAN
Ligand General Information  Top
Ligand Name benzyl N-[(2S)-1-[[aminomethyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate Ligand Info
Canonical SMILES CN(CN)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI 1S/C20H26N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-15,21H2,1-2H3,(H,22,26)/t18-/m0/s1
InChIKey OUWJIALCFGQZPQ-SFHVURJKSA-N
PubChem Compound ID 162422439
Drug Binding Sites of Target  Top
PDB ID: 7QBN      Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303
Method X-ray diffraction Resolution 1.55 Å Mutation No [1]
PDB Sequence
GRAPDSVDYR
8
KKGYVTPVKN
18
QGQCGSCWAF
28
SSVGALEGQL
38
KKKTGKLLNL
48

SPQNLVDCVS
58
ENDGCGGGYM
68
TNAFQYVQKN
78
RGIDSEDAYP
88
YVGQEESCMY
98

NPTGKAAKCR
108
GYREIPEGNE
118
KALKRAVARV
128
GPVSVAIDAS
138
LTSFQFYSKG
148

VYYDESCNSD
158
NLNHAVLAVG
168
YGIQKGNKHW
178
IIKNSWGENW
188
GNKGYILMAR
198

NKNNACGIAN
208
LASFPKM
Residue
Distance (Å)
GLN19
2.954
CYS22
4.324
GLY23
3.341
SER24
3.419
CYS25
1.701
TRP26
3.306
GLU59
3.139
ASN60
3.551
ASP61
3.539
GLY64
4.520
GLY65
3.177
Residue
Distance (Å)
GLY66
2.763
TYR67
3.635
MET68
4.060
ASN70
4.342
ALA134
3.642
LEU160
3.700
ASN161
2.963
HIS162
3.893
ALA163
3.972
LEU209
3.277
PDB ID: 7QBO      Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
> Chain A
RAPDSVDYRK
9
KGYVTPVKNQ
19
GQCGSCWAFS
29
SVGALEGQLK
39
KKTGKLLNLS
49

PQNLVDCVSE
59
NDGCGGGYMT
69
NAFQYVQKNR
79
GIDSEDAYPY
89
VGQEESCMYN
99

PTGKAAKCRG
109
YREIPEGNEK
119
ALKRAVARVG
129
PVSVAIDASL
139
TSFQFYSKGV
149

YYDESCNSDN
159
LNHAVLAVGY
169
GIQKGNKHWI
179
IKNSWGENWG
189
NKGYILMARN
199

KNNACGIANL
209
ASFPKM
> Chain P
DTHWELWKKT
17
HRKQYNNKVD
27
EISRRLIWEK
37
NLKYISIHNL
47
EASLGVHTYE
57

LAMNHLGDMT
67
SEEVVQK
Residue [Chain]
Distance (Å)
GLN19[A]
3.101
CYS22[A]
4.517
GLY23[A]
3.277
SER24[A]
3.514
CYS25[A]
1.928
TRP26[A]
3.175
GLU59[A]
3.304
ASN60[A]
3.735
ASP61[A]
3.791
CYS63[A]
4.640
GLY64[A]
4.300
GLY65[A]
3.028
Residue [Chain]
Distance (Å)
GLY66[A]
2.872
TYR67[A]
3.619
MET68[A]
4.003
ASN70[A]
4.372
ALA134[A]
3.497
LEU160[A]
3.614
ASN161[A]
3.007
HIS162[A]
3.948
ALA163[A]
3.980
LEU209[A]
3.680
VAL72[P]
4.297
References  Top
REF 1 Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem. 2022 Dec;37(1):515-526.

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