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 T68290 Target Info
Target Name Cathepsin S (CTSS)
Synonyms Cysteine protease cathepsin S
Target Type Clinical trial Target
Gene Name CTSS
Biochemical Class Peptidase
UniProt ID
CATS_HUMAN
Ligand General Information  Top
Ligand Name N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine Ligand Info
Canonical SMILES CS(=O)(=O)N1CCC2=C(C1)C(=NN2CCCN3CCOCC3)C4=CC(=C(C=C4)Cl)C#CC5=CC(=C(C=C5)Cl)CNCC6=CC=CC=C6
InChI 1S/C36H39Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,14-21,24-26H2,1H3
InChIKey IZBBHSKSQLPYHT-UHFFFAOYSA-N
PubChem Compound ID 59780493
Drug Binding Sites of Target  Top
PDB ID: 5QCF      Crystal structure of human Cathepsin-S with bound ligand
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
LPDSVDWREK
10
GCVTEVKYQG
20
SCGASWAFSA
30
VGALEAQLKL
40
KTGKLVSLSA
50

QNLVDCSTEK
60
YGNKGCNGGF
70
MTTAFQYIID
80
NKGIDSDASY
90
PYKAMDQKCQ
100

YDSKYRAATC
110
SKYTELPYGR
120
EDVLKEAVAN
130
KGPVSVGVDA
140
RHPSFFLYRS
150

GVYYEPSCTQ
160
NVNHGVLVVG
170
YGDLNGKEYW
180
LVKNSWGHNF
190
GEEGYIRMAR
200

NKGNHCGIAS
210
FPSYPEILQG
220
Residue
Distance (Å)
SER25
4.630
TRP26
4.981
TYR61
4.529
GLY62
4.789
GLY69
4.253
PHE70
3.613
MET71
3.820
THR72
4.489
THR73
3.815
GLY137
4.357
ALA140
3.525
Residue
Distance (Å)
ARG141
3.640
PHE146
3.895
GLN160
4.541
ASN161
3.507
VAL162
3.163
ASN163
2.762
HIS164
3.637
GLY165
3.346
TRP186
3.899
PHE211
3.539
PDB ID: 5QCE      Crystal structure of human Cathepsin-S with bound ligand
Method X-ray diffraction Resolution 2.78 Å Mutation Yes [2]
PDB Sequence
ILPDSVDWRE
9
KGCVTEVKYQ
19
GSCGASWAFS
29
AVGALEAQLK
39
LKTGKLVSLS
49

AQNLVDCSTE
59
KYGNKGCNGG
69
FMTTAFQYII
79
DNKGIDSDAS
89
YPYKAMDQKC
99

QYDSKYRAAT
109
CSKYTELPYG
119
REDVLKEAVA
129
NKGPVSVGVD
139
ARHPSFFLYR
149

SGVYYEPSCT
159
QNVNHGVLVV
169
GYGDLNGKEY
179
WLVKNSWGHN
189
FGEEGYIRMA
199

RNKGNHCGIA
209
SFPSYPEILQ
219
Residue
Distance (Å)
GLY23
3.506
SER25
3.635
TRP26
4.091
TYR61
4.840
GLY62
3.625
ASN63
4.589
LYS64
3.791
CYS66
3.994
ASN67
2.981
GLY68
3.431
GLY69
3.424
PHE70
3.372
MET71
3.379
Residue
Distance (Å)
THR72
4.977
THR73
3.575
VAL136
4.417
GLY137
3.770
ARG141
4.463
GLN160
4.522
ASN161
3.253
VAL162
2.766
ASN163
3.407
HIS164
3.596
GLY165
3.291
PHE211
3.480
References  Top
REF 1 Crystal structure of human Cathepsin-S with bound ligand
REF 2 Crystal structure of human Cathepsin-S with bound ligand

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