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-[(2S)-3-methyl-2-[1-[(E)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide Ligand Info
Canonical SMILES CC=CCC(C(=O)C)N1C=C(N=N1)C(C)(C(C)C)NC(=O)C2=CC=CC=C2
InChI 1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18?,21-/m0/s1
InChIKey OEHUTYXPQSSKAK-OJXANCHUSA-N
PubChem Compound ID 11957401
Drug Binding Sites of Target  Top
PDB ID: 2H7J      Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor.
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
ILPDSVDWRE
9
KGCVTEVKYQ
19
GSCGACWAFS
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
SFPSYPEI
Residue
Distance (Å)
GLN19
3.067
CYS22
4.643
GLY23
3.240
ALA24
3.516
CYS25
2.257
TRP26
3.205
GLY62
3.290
ASN63
4.366
LYS64
4.036
CYS66
4.710
Residue
Distance (Å)
ASN67
3.504
GLY68
3.196
GLY69
2.896
PHE70
3.532
MET71
4.062
GLY137
4.960
VAL162
4.242
ASN163
3.079
HIS164
2.846
GLY165
3.232
PDB ID: 2HXZ      Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup)
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
LPDSVDWREK
10
GCVTEVKYQG
20
SCGACWAFSA
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
FPSYPEI
Residue
Distance (Å)
GLN19
2.986
CYS22
4.410
GLY23
3.097
ALA24
3.366
CYS25
2.157
TRP26
3.228
GLY62
3.411
ASN63
4.538
LYS64
3.999
ASN67
3.684
Residue
Distance (Å)
GLY68
3.323
GLY69
2.944
PHE70
3.590
MET71
4.195
GLY137
4.911
VAL162
4.032
ASN163
3.149
HIS164
2.846
GLY165
3.258
PHE211
3.892
References  Top
REF 1 Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method. J Med Chem. 2006 Oct 19;49(21):6298-307.

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