Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T67102 | Target Info | |||
| Target Name | Cathepsin D (CTSD) | ||||
| Synonyms | CPSD; CD | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CTSD | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: PMID10498202C1 | Ligand Info | |||||
| Structure Description | Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide | PDB:4OC6 | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
GPIPEVLKNY 10 MDAQYYGEIG20 IGTPPQCFTV30 VFDTGSSNLW40 VPSIHCKLLD50 IACWIHHKYN 60 SDKSSTYVKN70 GTSFDIHYGS80 GSLSGYLSQD90 TVSVPCQS> Chain B GGVKVERQVF 115 GEATKQPGIT125 FIAAKFDGIL135 GMAYPRISVN145 NVLPVFDNLM155 QQKLVDQNIF 165 SFYLSRDPDA175 QPGGELMLGG185 TDSKYYKGSL195 SYLNVTRKAY205 WQVHLDQVEV 215 ASGLTLCKEG225 CEAIVDTGTS235 LMVGPVDEVR245 ELQKAIGAVP255 LIQGEYMIPC 265 EKVSTLPAIT275 LKLGGKGYKL285 SPEDYTLKVS295 QAGKTLCLSG305 FMGMDIPPPS 315 GPLWILGDVF325 IGRYYTVFDR335 DNNRVGFAEA345 ARL
|
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ALA13[A]
3.315
GLN14[A]
4.058
ASP33[A]
2.653
GLY35[A]
3.177
SER36[A]
3.884
SER37[A]
4.931
HIS77[A]
3.397
TYR78[A]
3.118
GLY79[A]
2.763
SER80[A]
2.653
THR125[B]
3.395
PHE126[B]
4.050
ALA128[B]
3.959
ALA129[B]
3.766
PHE131[B]
3.502
ILE134[B]
3.717
|
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| Ligand Name: N-(3,4-Dimethoxybenzyl)-Nalpha-{n-[(3,4-Dimethoxyphenyl)acetyl]carbamimidoyl}-D-Phenylalaninamide | Ligand Info | |||||
| Structure Description | Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide | PDB:4OD9 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
PIPEVLKNYM 11 DAQYYGEIGI21 GTPPQCFTVV31 FDTGSSNLWV41 PSIHCKLLDI51 ACWIHHKYNS 61 DKSSTYVKNG71 TSFDIHYGSG81 SLSGYLSQDT91 VSVPCQS> Chain B GVKVERQVFG 116 EATKQPGITF126 IAAKFDGILG136 MAYPRISVNN146 VLPVFDNLMQ156 QKLVDQNIFS 166 FYLSRDPDAQ176 PGGELMLGGT186 DSKYYKGSLS196 YLNVTRKAYW206 QVHLDQVEVA 216 SGLTLCKEGC226 EAIVDTGTSL236 MVGPVDEVRE246 LQKAIGAVPL256 IQGEYMIPCE 266 KVSTLPAITL276 KLGGKGYKLS286 PEDYTLKVSQ296 AGKTLCLSGF306 MGMDIPPPSG 316 PLWILGDVFI326 GRYYTVFDRD336 NNRVGFAEAA346
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ALA13[A]
3.560
GLN14[A]
4.004
VAL31[A]
4.463
ASP33[A]
2.701
GLY35[A]
3.560
SER36[A]
4.360
TYR78[A]
3.403
GLY79[A]
3.028
SER80[A]
3.580
THR125[B]
3.440
PHE126[B]
3.636
ALA129[B]
4.080
PHE131[B]
3.403
ILE134[B]
3.676
TYR205[B]
3.655
|
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| Ligand Name: 2-(3,4-Dimethoxyphenyl)-N-[n-(4-Methylbenzyl)carbamimidoyl]acetamide | Ligand Info | |||||
| Structure Description | Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide | PDB:4OBZ | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
PIPEVLKNYM 11 DAQYYGEIGI21 GTPPQCFTVV31 FDTGSSNLWV41 PSIHCKLLDI51 ACWIHHKYNS 61 DKSSTYVKNG71 TSFDIHYGSG81 SLSGYLSQDT91 VSVPCQS> Chain B GVKVERQVFG 116 EATKQPGITF126 IAAKFDGILG136 MAYPRISVNN146 VLPVFDNLMQ156 QKLVDQNIFS 166 FYLSRDPDAQ176 PGGELMLGGT186 DSKYYKGSLS196 YLNVTRKAYW206 QVHLDQVEVA 216 SGLTLCKEGC226 EAIVDTGTSL236 MVGPVDEVRE246 LQKAIGAVPL256 IQGEYMIPCE 266 KVSTLPAITL276 KLGGKGYKLS286 PEDYTLKVSQ296 AGKTLCLSGF306 MGMDIPPPSG 316 PLWILGDVFI326 GRYYTVFDRD336 NNRVGFAEAA346
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2S4 or .2S42 or .2S43 or :32S4;style chemicals stick;color identity;select .A:13 or .A:14 or .A:31 or .A:33 or .A:35 or .A:36 or .A:78 or .A:79 or .A:80 or .B:125 or .B:126 or .B:131 or .B:134 or .B:205 or .B:229 or .B:231 or .B:233 or .B:234 or .B:311 or .B:315 or .B:318 or .B:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA13[A]
4.152
GLN14[A]
3.919
VAL31[A]
4.200
ASP33[A]
2.701
GLY35[A]
3.904
SER36[A]
4.846
TYR78[A]
3.363
GLY79[A]
4.465
SER80[A]
3.435
THR125[B]
3.719
PHE126[B]
3.969
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-based optimization of non-peptidic Cathepsin D inhibitors. Bioorg Med Chem Lett. 2014 Sep 1;24(17):4141-50. | ||||
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