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 2-[(2-Carbamoylsulfanylacetyl)amino]benzoic acid Ligand Info
Canonical SMILES C1=CC=C(C(=C1)C(=O)O)NC(=O)CSC(=O)N
InChI 1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)
InChIKey NWUAPELPCMQTDN-UHFFFAOYSA-N
PubChem Compound ID 224665
Drug Binding Sites of Target  Top
PDB ID: 5J94      Human cathepsin K mutant C25S in complex with the allosteric effector NSC13345
Method X-ray diffraction Resolution 2.22 Å Mutation Yes [1]
PDB Sequence
YIPEWEGRAP
2
DSVDYRKKGY
12
VTPVKNQGQC
22
GSSWAFSSVG
32
ALEGQLKKKT
42

GKLLNLSPQN
52
LVDCVSENDG
62
CGGGYMTNAF
72
QYVQKNRGID
82
SEDAYPYVGQ
92

EESCMYNPTG
102
KAAKCRGYRE
112
IPEGNEKALK
122
RAVARVGPVS
132
VAIDASLTSF
142

QFYSKGVYYD
152
ESCNSDNLNH
162
AVLAVGYGIQ
172
KGNKHWIIKN
182
SWGENWGNKG
192

YILMARNKNN
202
ACGIANLASF
212
PKM
Residue
Distance (Å)
TRP-3
4.870
GLU-2
4.115
GLY-1
2.843
ARG0
4.178
ALA1
3.577
ASP3
4.148
GLU118
4.703
Residue
Distance (Å)
LYS119
3.175
LYS122
3.379
ARG123
2.495
LYS176
3.354
ARG198
3.761
ASN199
3.268
PDB ID: 6ASH      Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution
Method X-ray diffraction Resolution 1.42 Å Mutation Yes [2]
PDB Sequence
APDSVDYRKK
10
GYVTPVKNQG
20
QCGSCWAFSS
30
VGALEGQLKK
40
KTGKLLNLAP
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)
ASN18
3.386
GLN19
4.017
GLY20
3.297
GLN21
4.870
ASP55
4.700
CYS56
3.148
VAL57
4.364
SER58
2.569
GLU59
4.777
TYR74
3.583
LYS77
3.878
ASN78
3.457
CYS96
3.628
GLU112
4.417
ILE113
3.854
Residue
Distance (Å)
PRO114
3.351
ASN117
4.199
LYS119
4.322
ALA120
3.249
ARG123
2.882
ALA124
3.022
ARG127
3.237
VAL128
3.360
GLN143
2.667
SER183
4.606
TRP184
3.443
GLY185
4.897
TRP188
3.676
PHE212
3.587
References  Top
REF 1 A novel allosteric mechanism in the cysteine peptidase cathepsin K discovered by computational methods. Nat Commun. 2014;5:3287.
REF 2 Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution.

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