Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T20600 | Target Info | |||
| Target Name | Caspase-6 (CASP6) | ||||
| Synonyms | MCH2; Caspase-6 subunit p18; Caspase-6 subunit p11; CASP-6; Apoptotic protease Mch-2 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | CASP6 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 5-Fluoro-2-({[3-(Pyrimidin-2-Yl)pyridin-2-Yl]amino}methyl)phenol | Ligand Info | |||||
| Structure Description | Tailoring Small Molecules for an Allosteric Site on Procaspase-6 | PDB:4NBL | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [1] |
| PDB Sequence |
AFYKREMFDP
33 AEKYKMDHRR43 RGIALIFNHE53 RFFWHLTLPE63 RRGTCADRDN73 LTRRFSDLGF 83 EVKCFNDLKA93 EELLLKIHEV103 STVSHADADC113 FVCVFLSHGE123 GNHIYAYDAK 133 IEIQTLTGLF143 KGDKCHSLVG153 KPKIFIIQAA163 RGNQHDVPVI173 PDTNITEVDA 194 ASVYTLPAGA204 DFLMCYSVAE214 GYYSHRETVN224 GSWYIQDLCE234 MLGKYGSSLE 244 FTELLTLVNR254 KVSQRRVDFC264 KDPSAIGKKQ274 VPCFASMLTK284 KLHFFPKS |
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| Ligand Name: 2-{[(3-Methylpyridin-2-yl)amino]methyl}phenol | Ligand Info | |||||
| Structure Description | Tailoring Small Molecules for an Allosteric Site on Procaspase-6 | PDB:4NBK | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [1] |
| PDB Sequence |
FYKREMFDPA
34 EKYKMDHRRR44 GIALIFNHER54 FFWHLTLPER64 RGTCADRDNL74 TRRFSDLGFE 84 VKCFNDLKAE94 ELLLKIHEVS104 TVSHADADCF114 VCVFLSHGEG124 NHIYAYDAKI 134 EIQTLTGLFK144 GDKCHSLVGK154 PKIFIIQAAR164 GNQHDVPVIP174 TNITEVDAAS 196 VYTLPAGADF206 LMCYSVAEGY216 YSHRETVNGS226 WYIQDLCEML236 GKYGSSLEFT 246 ELLTLVNRKV256 SQRRVDFCKD266 PSAIGKKQVP276 CFASMLTKKL286 HFFPKS |
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| Ligand Name: 6-Amino-2,8-Dimethylpyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1 | PDB:4N5D | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [1] |
| PDB Sequence |
FYKREMFDPA
34 EKYKMDHRRR44 GIALIFNHER54 FFWHLTLPER64 RGTCADRDNL74 TRRFSDLGFE 84 VKCFNDLKAE94 ELLLKIHEVS104 TVSHADADCF114 VCVFLSHGEG124 NHIYAYDAKI 134 EIQTLTGLFK144 GDKCHSLVGK154 PKIFIIQAAR164 GNQHDVPVIP174 DTNITEVDAA 195 SVYTLPAGAD205 FLMCYSVAEG215 YYSHRETVNG225 SWYIQDLCEM235 LGKYGSSLEF 245 TELLTLVNRK255 VSQRRVDFCK265 DPSAIGKKQV275 PCFASMLTKK285 LHFFPKS |
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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 .2FQ or .2FQ2 or .2FQ3 or :32FQ;style chemicals stick;color identity;select .A:125 or .A:137 or .A:198 or .A:200; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(Pyrrolidin-1-Yl)isoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Tailoring Small Molecules for an Allosteric Site on Procaspase-6 | PDB:4N7M | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | Yes | [1] |
| PDB Sequence |
FYKREMFDPA
34 EKYKMDHRRR44 GIALIFNHER54 FFWHLTLPER64 RGTCADRDNL74 TRRFSDLGFE 84 VKCFNDLKAE94 ELLLKIHEVS104 TVSHADADCF114 VCVFLSHGEG124 NHIYAYDAKI 134 EIQTLTGLFK144 GDKCHSLVGK154 PKIFIIQAAR164 GNQHDVPVIP174 TNITEVDAAS 196 VYTLPAGADF206 LMCYSVAEGY216 YSHRETVNGS226 WYIQDLCEML236 GKYGSSLEFT 246 ELLTLVNRKV256 SQRRVDFCKD266 PSAIGKKQVP276 CFASMLTKKL286 HFFPKS |
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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 .2GQ or .2GQ2 or .2GQ3 or :32GQ;style chemicals stick;color identity;select .A:198 or .A:199 or .A:200 or .A:201; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid | Ligand Info | |||||
| Structure Description | Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6 | PDB:4HVA | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [2] |
| PDB Sequence |
FDPAEKYKMD
40 HRRRGIALIF50 NHERFFWHLT60 LPERRGTCAD70 RDNLTRRFSD80 LGFEVKCFND 90 LKAEELLLKI100 HEVSTVSHAD110 ADCFVCVFLS120 HGEGNHIYAY130 DAKIEIQTLT 140 GLFKGDKCHS150 LVGKPKIFII160 QACRGNQHDV170 PVIPYTLPAG203 ADFLMCYSVA 213 EGYYSHRETV223 NGSWYIQDLC233 EMLGKYGSSL243 EFTELLTLVN253 RKVSQRRVDF 263 CKDPSAIGKK273 QVPCFASMLT283 KKLHFFPK
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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 .4H0 or .4H02 or .4H03 or :34H0;style chemicals stick;color identity;select .A:64 or .A:120 or .A:121 or .A:122 or .A:161 or .A:162 or .A:163 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Benzyl chloroformate | Ligand Info | |||||
| Structure Description | Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6 | PDB:4HVA | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [2] |
| PDB Sequence |
FDPAEKYKMD
40 HRRRGIALIF50 NHERFFWHLT60 LPERRGTCAD70 RDNLTRRFSD80 LGFEVKCFND 90 LKAEELLLKI100 HEVSTVSHAD110 ADCFVCVFLS120 HGEGNHIYAY130 DAKIEIQTLT 140 GLFKGDKCHS150 LVGKPKIFII160 QACRGNQHDV170 PVIPYTLPAG203 ADFLMCYSVA 213 EGYYSHRETV223 NGSWYIQDLC233 EMLGKYGSSL243 EFTELLTLVN253 RKVSQRRVDF 263 CKDPSAIGKK273 QVPCFASMLT283 KKLHFFPK
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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 .PHQ or .PHQ2 or .PHQ3 or :3PHQ;style chemicals stick;color identity;select .A:220 or .A:222 or .A:263 or .A:264 or .A:265; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2r)-1-(3-Cyanophenyl)-3-Hydroxypropan-2-Yl]-5-(3,4-Dimethoxyphenyl)furan-3-Carboxamide | Ligand Info | |||||
| Structure Description | Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6 | PDB:4HVA | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [2] |
| PDB Sequence |
FDPAEKYKMD
40 HRRRGIALIF50 NHERFFWHLT60 LPERRGTCAD70 RDNLTRRFSD80 LGFEVKCFND 90 LKAEELLLKI100 HEVSTVSHAD110 ADCFVCVFLS120 HGEGNHIYAY130 DAKIEIQTLT 140 GLFKGDKCHS150 LVGKPKIFII160 QACRGNQHDV170 PVIPYTLPAG203 ADFLMCYSVA 213 EGYYSHRETV223 NGSWYIQDLC233 EMLGKYGSSL243 EFTELLTLVN253 RKVSQRRVDF 263 CKDPSAIGKK273 QVPCFASMLT283 KKLHFFPK
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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 .4HV or .4HV2 or .4HV3 or :34HV;style chemicals stick;color identity;select .A:60 or .A:61 or .A:62 or .A:121 or .A:122 or .A:123 or .A:128 or .A:168 or .A:217 or .A:219 or .A:220 or .A:261 or .A:264 or .A:265 or .A:266 or .A:269; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Tailoring small molecules for an allosteric site on procaspase-6. ChemMedChem. 2014 Jan;9(1):73-7, 2. | ||||
| REF 2 | Mechanistic and structural understanding of uncompetitive inhibitors of caspase-6. PLoS One. 2012;7(12):e50864. | ||||
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