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 ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate Ligand Info
PubChem Substance ID 459366572
Drug Binding Sites of Target  Top
PDB ID: 7QBM      Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602
Method X-ray diffraction Resolution 1.88 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]
3.044
CYS22[A]
4.481
GLY23[A]
3.165
SER24[A]
3.493
CYS25[A]
1.864
TRP26[A]
3.922
CYS63[A]
4.970
GLY64[A]
3.342
GLY65[A]
3.473
GLY66[A]
3.357
Residue [Chain]
Distance (Å)
TYR67[A]
4.216
MET68[A]
4.438
ALA134[A]
4.371
LEU160[A]
3.788
ASN161[A]
2.908
HIS162[A]
3.593
ALA163[A]
4.039
VAL72[P]
3.068
GLN73[P]
4.051
PDB ID: 7QBL      Structure of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
APDSVDYRKK
10
GYVTPVKNQG
20
QCGSCWAFSS
30
VGALEGQLKK
40
KTGKLLNLSP
50

QNLVDCVSEN
60
DGCGGGYMTN
70
AFQYVQKNRG
80
IDSEDAYPYV
90
GQEESCMYNP
100

TGKAAKCRGY
110
REIPEGNEKA
120
LKRAVARVGP
130
VSVAIDASLT
140
SFQFYSKGVY
150

YDESCNSDNL
160
NHAVLAVGYG
170
IQKGNKHWII
180
KNSWGENWGN
190
KGYILMARNK
200

NNACGIANLA
210
SFPKM
Residue
Distance (Å)
GLN19
3.061
CYS22
4.545
GLY23
3.010
SER24
3.390
CYS25
1.761
TRP26
3.798
CYS63
3.791
GLY64
3.319
GLY65
3.409
Residue
Distance (Å)
GLY66
3.321
TYR67
3.690
MET68
4.439
ALA134
4.198
LEU160
3.455
ASN161
2.816
HIS162
3.586
ALA163
4.021
LEU209
4.542
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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