Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T37154 | Target Info | |||
| Target Name | Cathepsin A (CTSA) | ||||
| Synonyms | Protective protein for betagalactosidase; Protective protein cathepsin A; PPCA; Lysosomal protective protein 20 kDa chain; Lysosomal protective protein; Carboxypeptidase L; Carboxypeptidase C; CTSA | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CTSA | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: PMID22861813C8a | Ligand Info | |||||
| Structure Description | crystal structure of cathepsin a, complexed with 8a. | PDB:4AZ0 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
RAPDQDEIQR 9 LPGLAKQPSF19 RQYSGYLKGS29 GSKHLHYWFV39 ESQKDPENSP49 VVLWLNGGPG 59 CSSLDGLLTE69 HGPFLVQPDG79 VTLEYNPYSW89 NLIANVLYLE99 SPAGVGFSYS 109 DDKFYATNDT119 EVAQSNFEAL129 QDFFRLFPEY139 KNNKLFLTGE149 SYAGIYIPTL 159 AVLVMQDPSM169 NLQGLAVGNG179 LSSYEQNDNS189 LVYFAYYHGL199 LGNRLWSSLQ 209 THCCSQNKCN219 FYDNKDLECV229 TNLQEVARIV239 GNSGLNIYNL249 YAPCAGGVPS 259 > Chain B PPCTNTTAAS 310 TYLNNPYVRK320 ALNIPEQLPQ330 WDMCNFLVNL340 QYRRLYRSMN350 SQYLKLLSSQ 360 KYQILLYNGD370 VDMACNFMGD380 EWFVDSLNQK390 MEVQRRPWLV400 KYGDSGEQIA 410 GFVKEFSHIA420 FLTIKGAGHM430 VPTDKPLAAF440 TMFSRFLNKQ450 PYE |
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ASN55[A]
2.765
GLY56[A]
2.795
GLY57[A]
3.670
PRO58[A]
3.582
GLY59[A]
4.768
CYS60[A]
3.400
SER61[A]
4.927
ASP64[A]
3.491
GLU149[A]
2.669
SER150[A]
3.579
TYR247[A]
3.323
|
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| Ligand Name: 2-(cyclohexylmethyl)propanedioic Acid | Ligand Info | |||||
| Structure Description | crystal structure of cathepsin a, complexed with compound 2 | PDB:4CIB | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [2] |
| PDB Sequence |
RAPDQDEIQR
9 LPGLAKQPSF19 RQYSGYLKGS29 GSKHLHYWFV39 ESQKDPENSP49 VVLWLNGGPG 59 CSSLDGLLTE69 HGPFLVQPDG79 VTLEYNPYSW89 NLIANVLYLE99 SPAGVGFSYS 109 DDKFYATNDT119 EVAQSNFEAL129 QDFFRLFPEY139 KNNKLFLTGE149 SYAGIYIPTL 159 AVLVMQDPSM169 NLQGLAVGNG179 LSSYEQNDNS189 LVYFAYYHGL199 LGNRLWSSLQ 209 THCCSQNKCN219 FYDNKDLECV229 TNLQEVARIV239 GNSGLNIYNL249 YAPCAGGVPS 259 DPPCTNTTAA309 STYLNNPYVR319 KALNIPEQLP329 QWDMCNFLVN339 LQYRRLYRSM 349 NSQYLKLLSS359 QKYQILLYNG369 DVDMACNFMG379 DEWFVDSLNQ389 KMEVQRRPWL 399 VKYGSGEQIA410 GFVKEFSHIA420 FLTIKGAGHM430 VPTDKPLAAF440 TMFSRFLNKQ 450 PYE
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| Ligand Name: N-[(2s)-4-Methyl-1-Oxidanylidene-1-[[(1r,2s)-1-Oxidanyl-1-(5-Phenyl-1,2,4-Oxadiazol-3-Yl)butan-2-Yl]amino]pentan-2-Yl]morpholine-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of cathepsin A, complexed with compound 1 | PDB:4CIA | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [2] |
| PDB Sequence |
RAPDQDEIQR
9 LPGLAKQPSF19 RQYSGYLKGS29 GSKHLHYWFV39 ESQKDPENSP49 VVLWLNGGPG 59 CSSLDGLLTE69 HGPFLVQPDG79 VTLEYNPYSW89 NLIANVLYLE99 SPAGVGFSYS 109 DDKFYATNDT119 EVAQSNFEAL129 QDFFRLFPEY139 KNNKLFLTGE149 SYAGIYIPTL 159 AVLVMQDPSM169 NLQGLAVGNG179 LSSYEQNDNS189 LVYFAYYHGL199 LGNRLWSSLQ 209 THCCSQNKCN219 FYDNKDLECV229 TNLQEVARIV239 GNSGLNIYNL249 YAPCAGGVPM 299 DPPCTNTTAA309 STYLNNPYVR319 KALNIPEQLP329 QWDMCNFLVN339 LQYRRLYRSM 349 NSQYLKLLSS359 QKYQILLYNG369 DVDMACNFMG379 DEWFVDSLNQ389 KMEVQRRPWL 399 VKYGSGEQIA410 GFVKEFSHIA420 FLTIKGAGHM430 VPTDKPLAAF440 TMFSRFLNKQ 450 PYE
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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 .6KZ or .6KZ2 or .6KZ3 or :36KZ;style chemicals stick;color identity;select .A:56 or .A:57 or .A:58 or .A:60 or .A:64 or .A:149 or .A:150 or .A:151 or .A:152 or .A:180 or .A:246 or .A:247 or .A:301 or .A:302 or .A:304 or .A:333 or .A:334 or .A:339 or .A:374 or .A:375 or .A:429 or .A:430; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY56
3.216
GLY57
2.552
PRO58
3.608
CYS60
3.330
ASP64
4.170
GLU149
4.644
SER150
1.449
TYR151
2.577
ALA152
4.894
LEU180
4.762
ILE246
4.859
|
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| Ligand Name: (3s)-3-({[1-(2-Fluorophenyl)-5-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-1h-Pyrazol-3-Yl]carbonyl}amino)-3-(2-Methylphenyl)propanoic Acid | Ligand Info | |||||
| Structure Description | crystal structure of cathepsin a, complexed with 15a | PDB:4AZ3 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
RAPDQDEIQR 9 LPGLAKQPSF19 RQYSGYLKGS29 GSKHLHYWFV39 ESQKDPENSP49 VVLWLNGGPG 59 CSSLDGLLTE69 HGPFLVQPDG79 VTLEYNPYSW89 NLIANVLYLE99 SPAGVGFSYS 109 DDKFYATNDT119 EVAQSNFEAL129 QDFFRLFPEY139 KNNKLFLTGE149 SYAGIYIPTL 159 AVLVMQDPSM169 NLQGLAVGNG179 LSSYEQNDNS189 LVYFAYYHGL199 LGNRLWSSLQ 209 THCCSQNKCN219 FYDNKDLECV229 TNLQEVARIV239 GNSGLNIYNL249 YAPCAGGVP > Chain B MDPPCTNTTA 308 ASTYLNNPYV318 RKALNIPEQL328 PQWDMCNFLV338 NLQYRRLYRS348 MNSQYLKLLS 358 SQKYQILLYN368 GDVDMACNFM378 GDEWFVDSLN388 QKMEVQRRPW398 LVKYGDSGEQ 408 IAGFVKEFSH418 IAFLTIKGAG428 HMVPTDKPLA438 AFTMFSRFLN448 KQPYE |
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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 .S35 or .S352 or .S353 or :3S35;style chemicals stick;color identity;select .A:55 or .A:56 or .A:57 or .A:58 or .A:60 or .A:61 or .A:64 or .A:149 or .A:150 or .A:247 or .B:299 or .B:300 or .B:301 or .B:302 or .B:304 or .B:306 or .B:333 or .B:334 or .B:335 or .B:336 or .B:339 or .B:344 or .B:429 or .B:430; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN55[A]
2.777
GLY56[A]
2.807
GLY57[A]
3.158
PRO58[A]
3.646
CYS60[A]
3.415
SER61[A]
4.855
ASP64[A]
3.334
GLU149[A]
2.820
SER150[A]
3.474
TYR247[A]
3.305
MET299[B]
4.488
ASP300[B]
4.450
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel beta-amino acid derivatives as inhibitors of cathepsin A. J Med Chem. 2012 Sep 13;55(17):7636-49. | ||||
| REF 2 | Crystal structure of cathepsin A, a novel target for the treatment of cardiovascular diseases. Biochem Biophys Res Commun. 2014 Mar 7;445(2):451-6. | ||||
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