Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T09395 | Target Info | |||
| Target Name | Chitinase (CHIT1) | ||||
| Synonyms | Chitotriosidase1; Chitinase1; CHIT1 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | CHIT1 | ||||
| Biochemical Class | Glycosylase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 2-8-s2 | PDB:6JK6 | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [1] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEESGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQEL
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| Ligand Name: 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human chitotriosidase-1 (hChit1) catalytic domain in complex with compound 2-8-14 | PDB:6JJR | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [1] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEESGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQELSLPYLP391
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| Ligand Name: 1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7g | PDB:5NRA | ||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | No | [2] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEESGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQELSLVPRG391 SHHHHHH
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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 .95K or .95K2 or .95K3 or :395K;style chemicals stick;color identity;select .A:27 or .A:58 or .A:99 or .A:138 or .A:140 or .A:183 or .A:208 or .A:210 or .A:212 or .A:213 or .A:267 or .A:269 or .A:295 or .A:297 or .A:300 or .A:301 or .A:302 or .A:305 or .A:356 or .A:358 or .A:362; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR27
2.977
PHE58
4.305
TRP99
3.480
ASP138
2.808
GLU140
3.282
ALA183
3.480
ASN208
4.490
MET210
3.256
TYR212
2.665
ASP213
2.771
TYR267
3.523
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| Ligand Name: 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7a | PDB:5NR8 | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [2] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEESGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQELSLVPRG391 SHHHHHH
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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 .95N or .95N2 or .95N3 or :395N;style chemicals stick;color identity;select .A:27 or .A:58 or .A:99 or .A:138 or .A:140 or .A:183 or .A:208 or .A:210 or .A:212 or .A:213 or .A:267 or .A:269 or .A:295 or .A:297 or .A:300 or .A:301 or .A:302 or .A:305 or .A:356 or .A:358 or .A:362; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR27
3.037
PHE58
4.330
TRP99
3.549
ASP138
2.810
GLU140
3.447
ALA183
3.536
ASN208
4.580
MET210
3.335
TYR212
2.648
ASP213
2.747
TYR267
3.505
|
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| Ligand Name: 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i | PDB:5NRF | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [2] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEESGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQELSLVPRG391 SHHHHHH
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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 .95Q or .95Q2 or .95Q3 or :395Q;style chemicals stick;color identity;select .A:27 or .A:58 or .A:99 or .A:138 or .A:140 or .A:183 or .A:208 or .A:210 or .A:212 or .A:213 or .A:267 or .A:269 or .A:295 or .A:297 or .A:300 or .A:301 or .A:302 or .A:356 or .A:358 or .A:362; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: X4D0G881CN | Ligand Info | |||||
| Structure Description | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound OATD-01 | PDB:6ZE8 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEESGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQELS
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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 .QGB or .QGB2 or .QGB3 or :3QGB;style chemicals stick;color identity;select .A:27 or .A:58 or .A:99 or .A:138 or .A:140 or .A:183 or .A:208 or .A:210 or .A:212 or .A:213 or .A:267 or .A:269 or .A:295 or .A:297 or .A:300 or .A:301 or .A:302 or .A:356 or .A:358 or .A:362; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl N-acetyl allosamine | Ligand Info | |||||
| Structure Description | Crystal structure of human chitinase in complex with glucoallosamidin B | PDB:1HKI | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [4] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEQSGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQELS
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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 .ALI or .ALI2 or .ALI3 or :3ALI;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:356 or .A:358; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Allosamizoline | Ligand Info | |||||
| Structure Description | High resoultion crystal structure of human chitinase in complex with allosamidin | PDB:1HKK | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| PDB Sequence |
AKLVCYFTNW
31 AQYRQGEARF41 LPKDLDPSLC51 THLIYAFAGM61 TNHQLSTTEW71 NDETLYQEFN 81 GLKKMNPKLK91 TLLAIGGWNF101 GTQKFTDMVA111 TANNRQTFVN121 SAIRFLRKYS 131 FDGLDLDWEY141 PGSQGSPAVD151 KERFTTLVQD161 LANAFQQEAQ171 TSGKERLLLS 181 AAVPAGQTYV191 DAGYEVDKIA201 QNLDFVNLMA211 YDFHGSWEKV221 TGHNSPLYKR 231 QEQSGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQEL
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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 .AMI or .AMI2 or .AMI3 or :3AMI;style chemicals stick;color identity;select .A:27 or .A:58 or .A:98 or .A:99 or .A:100 or .A:136 or .A:138 or .A:140 or .A:141 or .A:144 or .A:145 or .A:183 or .A:185 or .A:186 or .A:187 or .A:190 or .A:210 or .A:212 or .A:213 or .A:214 or .A:218 or .A:267 or .A:269 or .A:356 or .A:358; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR27
3.438
PHE58
3.762
GLY98
3.767
TRP99
3.016
ASN100
4.874
ASP136
4.200
ASP138
2.726
GLU140
3.015
TYR141
3.467
SER144
4.993
GLN145
3.132
ALA183
3.527
PRO185
3.848
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors. J Med Chem. 2020 Feb 13;63(3):987-1001. | ||||
| REF 2 | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma. J Med Chem. 2018 Feb 8;61(3):695-710. | ||||
| REF 3 | Discovery of OATD-01, a First-in-Class Chitinase Inhibitor as Potential New Therapeutics for Idiopathic Pulmonary Fibrosis. J Med Chem. 2020 Dec 24;63(24):15527-15540. | ||||
| REF 4 | Crystal structures of allosamidin derivatives in complex with human macrophage chitinase. J Biol Chem. 2003 May 30;278(22):20110-6. | ||||
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