Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T98397 | Target Info | |||
| Target Name | Thymidylate synthase (TYMS) | ||||
| Synonyms | TSase; TS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TYMS | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Purpurogallin | Ligand Info | |||
| Canonical SMILES | C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O | ||||
| InChI | 1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14) | ||||
| InChIKey | WDGFFVCWBZVLCE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135403797 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4G2O Human Thymidylate Synthase M190K with bound Purpurogallin | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [1] |
| PDB Sequence |
PHGELQYLGQ
36 IQHILRCGVR46 KDDRTGTGTL56 SVFGMQARYS66 LRDEFPLLTT76 KRVFWKGVLE 86 ELLWFIKGST96 NAKELSSKGV106 LDSLGFSTRE127 EGDLGPVYGF137 QWRHFGAEYR 147 DMESDYSGQG157 VDQLQRVIDT167 IKTNPDDRRI177 IMAWNPRDLP188 LKALPPHALC 199 QFYVVNSELS209 CQLYQRSGDM219 GLGVPFNIAS229 YALLTYMIAH239 ITGLKPGDFI 249 HTLGDAHIYL259 NHIEPLKIQL269 QREPRPFPKL279 RILRKVEKID289 DFKAEDFQIE 299 GYNPHPTIKM309 E
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| PDB ID: 4GD7 Wild-Type Human Thymidylate Synthase with bound Purpurogallin | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [2] |
| PDB Sequence |
PHGELQYLGQ
36 IQHILRGVRK47 DDRTGTGTLS57 VFGMQARYSL67 RDEFPLLTTK77 RVFWKGVLEE 87 LLWFIKGSTN97 AKELSSKGVL118 DSLGFSTREE128 GDLGPVYGFQ138 WRHFGAEYRD 148 MESDYSGQGV158 DQLQRVIDTI168 KTNPDDRRII178 MAWNPRDLPL189 MALPPHALCQ 200 FYVVNSELSC210 QLYQRSGDMG220 LGVPFNIASY230 ALLTYMIAHI240 TGLKPGDFIH 250 TLGDAHIYLN260 HIEPLKIQLQ270 REPRPFPKLR280 ILRKVEKIDD290 FKAEDFQIEG 300 YNPHPTIKME310
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin | ||||
| REF 2 | Oxidation of Cysteine 195 of Huyman Thymidylate Synthase by Purpurogallin | ||||
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