Structure of PDB 3nl3 Chain A Binding Site BS01 |
| >3nl3 Chain A (length=513) Species: 5478 (Nakaseomyces glabratus)
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KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNGVTLVQIREDADTK
FFIEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMIR
KLVGPDMVIGWSVGFPEEVDELSKMGPDMVDYIGVGTLFPTLTKKNKKAP
MGTAGAIRVLDALERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSL
DGICVVSDIIASLDAAKSTKILRGLIDKTDYKFVNIGLSTKNSLTTTDEI
QSIISNTLKARPLVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLA
AIPHATLLLNTGSVAPPEMLKAAIRAYNDVKRPIVFDPVGYSATETRLLL
NNKLLTFGQFSCIKGNSSEILGLAELSNELLIQATKIVAFKYKTVAVCTG
EFDFIADGTIEGKYSLSKGTNGTSVEDIPCVAVEAGPGCSLGSTIACMIG
GQPSEGNLFHAVVAGVMLYKAAGKIASEKCNGSGSFQVELIDALYRLTRE
NTPVTWAPKLTHT |
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| Ligand ID | TPS |
| InChI | InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 |
| InChIKey | HZSAJDVWZRBGIF-UHFFFAOYSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1 | | OpenEye OEToolkits 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O | | ACDLabs 10.04 | O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N |
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| Formula | C12 H18 N4 O4 P S |
| Name | THIAMIN PHOSPHATE |
| ChEMBL | CHEMBL1236378 |
| DrugBank | |
| ZINC | ZINC000001532839
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| PDB chain | 3nl3 Chain A Residue 2001
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| Catalytic site (original residue number in PDB) |
R45 S114 K146 |
| Catalytic site (residue number reindexed from 1) |
R44 S112 K144 |
| Enzyme Commision number |
2.5.1.3: thiamine phosphate synthase.
2.7.1.50: hydroxyethylthiazole kinase. |
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