Structure of PDB 3nl3 Chain E Binding Site BS01 |
| >3nl3 Chain E (length=501) Species: 5478 (Nakaseomyces glabratus)
[Search protein sequence]
[Download receptor structure]
[Download structure with residue number starting from 1]
[View receptor structure]
|
KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNGVTLVQIREKDADT
KFFIEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMI
RKLVGPDMVIGWSVGFPEEVDELSKMGPDMVDYIGVGTLFPTLTKKNGTA
GAIRVLDALERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSLDGIC
VVSDIIASLDAAKSTKILRGLIDKTDYKFVNIGLSTKNSLTTTDEIQSII
SNTLKARPLVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLAAIPH
ATLLLNTGSVAPPEMLKAAIRAYNDVKRPIVFDPVGYSATETRLLLNNKL
LTFGQFSCIKGNSSEILGLAELSNELLIQATKIVAFKYKTVAVCTGEFDF
IADGTIEGKYSLSKGTTSVEDIPCVAVSLGSTIACMIGGQPSEGNLFHAV
VAGVMLYKAAGKIASEKCNGSGSFQVELIDALYRLTRENTPVTWAPKLTH
T |
|
|
| 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 |
|---|
| 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 |
|
| Formula | C12 H18 N4 O4 P S |
| Name | THIAMIN PHOSPHATE |
| ChEMBL | CHEMBL1236378 |
| DrugBank | |
| ZINC | ZINC000001532839
|
| PDB chain | 3nl3 Chain E Residue 2006
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Catalytic site (original residue number in PDB) |
R45 S114 K146 |
| Catalytic site (residue number reindexed from 1) |
R44 S113 K145 |
| Enzyme Commision number |
2.5.1.3: thiamine phosphate synthase.
2.7.1.50: hydroxyethylthiazole kinase. |
|
|
|
|
|
