Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T51597 | Target Info | |||
| Target Name | Acidic mammalian chitinase (CHIA) | ||||
| Synonyms | Lung-specific protein TSA1902; CHIA; AMCase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | CHIA | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Allosamizoline | Ligand Info | |||||
| Structure Description | The Acidic Mammalian Chitinase catalytic domain in complex with methylallosamidin | PDB:3FY1 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
YQLTCYFTNW
31 AQYRPGLGRF41 MPDDINPCLC51 THLIYAFAGM61 QNNEITTIEW71 NDVTLYQAFN 81 GLKNKNSQLK91 TLLAIGGWNF101 GTAPFTAMVS111 TPENRQTFIT121 SVIKFLRQYE 131 FDGLDFDWEY141 PGSRGSPPQD151 KHLFTVLVQE161 MREAFEQEAK171 QINKPRLMVT 181 AAVAAGISNI191 QSGYEIPQLS201 QYLDYIHVMT211 YDLHGSWEGY221 TGENSPLYKY 231 PTDTGSNAYL241 NVDYVMNYWK251 DNGAPAEKLI261 VGFPTYGHNF271 ILSNPSNTGI 281 GAPTSGAGPA291 GPYAKESGIW301 AYYEICTFLK311 NGATQGWDAP321 QEVPYAYQGN 331 VWVGYDNVKS341 FDIKAQWLKH351 NKFGGAMVWA361 IDLDDFTGTF371 CNQGKFPLIS 381 TLKKALGLQS391 ASCTAPA
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| Ligand Name: 2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole | Ligand Info | |||||
| Structure Description | AMCase in complex with Compound 2 | PDB:3RM8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
YQLTCYFTNW
31 AQYRPGLGRF41 MPDDINPCLC51 THLIYAFAGM61 QNNEITTIEW71 NDVTLYQAFN 81 GLKNKNSQLK91 TLLAIGGWNF101 GTAPFTAMVS111 TPENRQTFIT121 SVIKFLRQYE 131 FDGLDFDWEY141 PGSRGSPPQD151 KHLFTVLVQE161 MREAFEQEAK171 QINKPRLMVT 181 AAVAAGISNI191 QSGYEIPQLS201 QYLDYIHVMT211 YDLHGSWEGY221 TGENSPLYKY 231 PTDTGSNAYL241 NVDYVMNYWK251 DNGAPAEKLI261 VGFPTYGHNF271 ILSNPSNTGI 281 GAPTSGAGPA291 GPYAKESGIW301 AYYEICTFLK311 NGATQGWDAP321 QEVPYAYQGN 331 VWVGYDNVKS341 FDIKAQWLKH351 NKFGGAMVWA361 IDLDDFTGTF371 CNQGKFPLIS 381 TLKKALGLQS391 ASCTAPA
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| Ligand Name: N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine | Ligand Info | |||||
| Structure Description | AMCase in complex with Compound 5 | PDB:3RME | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
YQLTCYFTNW
31 AQYRPGLGRF41 MPDDINPCLC51 THLIYAFAGM61 QNNEITTIEW71 NDVTLYQAFN 81 GLKNKNSQLK91 TLLAIGGWNF101 GTAPFTAMVS111 TPENRQTFIT121 SVIKFLRQYE 131 FDGLDFDWEY141 PGSRGSPPQD151 KHLFTVLVQE161 MREAFEQEAK171 QINKPRLMVT 181 AAVAAGISNI191 QSGYEIPQLS201 QYLDYIHVMT211 YDLHGSWEGY221 TGENSPLYKY 231 PTDTGSNAYL241 NVDYVMNYWK251 DNGAPAEKLI261 VGFPTYGHNF271 ILSNPSNTGI 281 GAPTSGAGPA291 GPYAKESGIW301 AYYEICTFLK311 NGATQGWDAP321 QEVPYAYQGN 331 VWVGYDNVKS341 FDIKAQWLKH351 NKFGGAMVWA361 IDLDDFTGTF371 CNQGKFPLIS 381 TLKKALGLQS391 ASCTAPA
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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 .RME or .RME2 or .RME3 or :3RME;style chemicals stick;color identity;select .A:27 or .A:31 or .A:58 or .A:98 or .A:99 or .A:138 or .A:140 or .A:183 or .A:210 or .A:212 or .A:213 or .A:267 or .A:269 or .A:300 or .A:358 or .A:360; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-{4-[2-(4-Bromophenoxy)ethyl]piperazin-1-Yl}-4h-1,2,4-Triazol-3-Amine | Ligand Info | |||||
| Structure Description | AMCase in complex with Compound 1 | PDB:3RM4 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
YQLTCYFTNW
31 AQYRPGLGRF41 MPDDINPCLC51 THLIYAFAGM61 QNNEITTIEW71 NDVTLYQAFN 81 GLKNKNSQLK91 TLLAIGGWNF101 GTAPFTAMVS111 TPENRQTFIT121 SVIKFLRQYE 131 FDGLDFDWEY141 PGSRGSPPQD151 KHLFTVLVQE161 MREAFEQEAK171 QINKPRLMVT 181 AAVAAGISNI191 QSGYEIPQLS201 QYLDYIHVMT211 YDLHGSWEGY221 TGENSPLYKY 231 PTDTGSNAYL241 NVDYVMNYWK251 DNGAPAEKLI261 VGFPTYGHNF271 ILSNPSNTGI 281 GAPTSGAGPA291 GPYAKESGIW301 AYYEICTFLK311 NGATQGWDAP321 QEVPYAYQGN 331 VWVGYDNVKS341 FDIKAQWLKH351 NKFGGAMVWA361 IDLDDFTGTF371 CNQGKFPLIS 381 TLKKALGLQS391 ASC
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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 .3RM or .3RM2 or .3RM3 or :33RM;style chemicals stick;color identity;select .A:27 or .A:35 or .A:58 or .A:99 or .A:138 or .A:140 or .A:183 or .A:210 or .A:212 or .A:213 or .A:267 or .A:295 or .A:297 or .A:300 or .A:301 or .A:302 or .A:358 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(4-Chlorophenyl)piperazine-1-carboximidamide | Ligand Info | |||||
| Structure Description | AMCase in complex with Compound 3 | PDB:3RM9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
YQLTCYFTNW
31 AQYRPGLGRF41 MPDDINPCLC51 THLIYAFAGM61 QNNEITTIEW71 NDVTLYQAFN 81 GLKNKNSQLK91 TLLAIGGWNF101 GTAPFTAMVS111 TPENRQTFIT121 SVIKFLRQYE 131 FDGLDFDWEY141 PGSRGSPPQD151 KHLFTVLVQE161 MREAFEQEAK171 QINKPRLMVT 181 AAVAAGISNI191 QSGYEIPQLS201 QYLDYIHVMT211 YDLHGSWEGY221 TGENSPLYKY 231 PTDTGSNAYL241 NVDYVMNYWK251 DNGAPAEKLI261 VGFPTYGHNF271 ILSNPSNTGI 281 GAPTSGAGPA291 GPYAKESGIW301 AYYEICTFLK311 NGATQGWDAP321 QEVPYAYQGN 331 VWVGYDNVKS341 FDIKAQWLKH351 NKFGGAMVWA361 IDLDDFTGTF371 CNQGKFPLIS 381 TLKKALGLQS391 ASCTAPA
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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 .613 or .6132 or .6133 or :3613;style chemicals stick;color identity;select .A:35 or .A:99 or .A:138 or .A:140 or .A:141 or .A:210 or .A:212 or .A:213 or .A:267 or .A:295 or .A:297 or .A:300 or .A:360 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Bisdionin C | Ligand Info | |||||
| Structure Description | Crystal structure of human acidic chitinase in complex with bisdionin C | PDB:2YBT | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [3] |
| PDB Sequence |
AYQLTCYFTN
30 WAQYRPGLGR40 FMPDDINPCL50 CTHLIYAFAG60 MQNNEITTIE70 WNDVTLYQAF 80 NGLKNKNSQL90 KTLLAIGGWN100 FGTAPFTAMV110 STPENRQTFI120 TSVIKFLRQY 130 EFDGLDFDWE140 YPGSRGSPPQ150 DKHLFTVLVQ160 EMREAFEQEA170 KQINKPRLMV 180 TAAVAAGISN190 IQSGYEIPQL200 SQYLDYIHVM210 TYDLHGSWEG220 YTGENSPLYK 230 YPTDTGSNAY240 LNVDYVMNYW250 KDNGAPAEKL260 IVGFPTYGHN270 FILSNPSNTG 280 IGAPTSGAGP290 AGPYAKESGI300 WAYYEICTFL310 KNGATQGWDA320 PQEVPYAYQG 330 NVWVGYDNIK340 SFDIKAQWLK350 HNKFGGAMVW360 AIDLDDFTGT370 FCNQGKFPLI 380 STLKKALGLQ390 SASCTAP
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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 .DW0 or .DW02 or .DW03 or :3DW0;style chemicals stick;color identity;select .A:31 or .A:58 or .A:69 or .A:98 or .A:99 or .A:100 or .A:138 or .A:140 or .A:141 or .A:183 or .A:210 or .A:212 or .A:213 or .A:218 or .A:267 or .A:269 or .A:297 or .A:360; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,7-Dimethyl-1-[3-(3-Methyl-2,6-Dioxo-9h-Purin-1-Yl)propyl]purine-2,6-Dione | Ligand Info | |||||
| Structure Description | Crystal structure of human acidic chitinase in complex with bisdionin F | PDB:2YBU | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [3] |
| PDB Sequence |
AYQLTCYFTN
30 WAQYRPGLGR40 FMPDDINPCL50 CTHLIYAFAG60 MQNNEITTIE70 WNDVTLYQAF 80 NGLKNKNSQL90 KTLLAIGGWN100 FGTAPFTAMV110 STPENRQTFI120 TSVIKFLRQY 130 EFDGLDFDWE140 YPGSRGSPPQ150 DKHLFTVLVQ160 EMREAFEQEA170 KQINKPRLMV 180 TAAVAAGISN190 IQSGYEIPQL200 SQYLDYIHVM210 TYDLHGSWEG220 YTGENSPLYK 230 YPTDTGSNAY240 LNVDYVMNYW250 KDNGAPAEKL260 IVGFPTYGHN270 FILSNPSNTG 280 IGAPTSGAGP290 AGPYAKESGI300 WAYYEICTFL310 KNGATQGWDA320 PQEVPYAYQG 330 NVWVGYDNIK340 SFDIKAQWLK350 HNKFGGAMVW360 AIDLDDFTGT370 FCNQGKFPLI 380 STLKKALGLQ390 SASCTA
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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 .CX9 or .CX92 or .CX93 or :3CX9;style chemicals stick;color identity;select .A:27 or .A:31 or .A:58 or .A:69 or .A:98 or .A:99 or .A:100 or .A:138 or .A:140 or .A:141 or .A:183 or .A:210 or .A:212 or .A:213 or .A:218 or .A:267 or .A:269 or .A:297 or .A:360; 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 | Triad of polar residues implicated in pH specificity of acidic mammalian chitinase. Protein Sci. 2009 Mar;18(3):569-78. | ||||
| REF 2 | Identification and characterization of acidic mammalian chitinase inhibitors. J Med Chem. 2010 Aug 26;53(16):6122-8. | ||||
| REF 3 | Analyzing airway inflammation with chemical biology: dissection of acidic mammalian chitinase function with a selective drug-like inhibitor. Chem Biol. 2011 May 27;18(5):569-79. | ||||
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