Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Allosamizoline | Ligand Info | |||
| Canonical SMILES | CN(C)C1=NC2C(C(C(C2O1)CO)O)O | ||||
| InChI | 1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 | ||||
| InChIKey | MKJAYSJDHSEFRI-PVFLNQBWSA-N | ||||
| PubChem Compound ID | 5287673 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1HKJ Crystal structure of human chitinase in complex with methylallosamidin | ||||||
| Method | X-ray diffraction | Resolution | 2.60 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 QEQSGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQELS
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| PDB ID: 1HKK High resoultion crystal structure of human chitinase in complex with allosamidin | ||||||
| Method | X-ray diffraction | Resolution | 1.85 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 QEQSGAAASL241 NVDAAVQQWL251 QKGTPASKLI261 LGMPTYGRSF271 TLASSSDTRV 281 GAPATGSGTP291 GPFTKEGGML301 AYYEVCSWKG311 ATKQRIQDQK321 VPYIFRDNQW 331 VGFDDVESFK341 TKVSYLKQKG351 LGGAMVWALD361 LDDFAGFSCN371 QGRYPLIQTL 381 RQEL
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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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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