Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T59554 | Target Info | |||
| Target Name | Mycobacterium Decaprenylphosphoryl-beta-D-ribose oxidase (McyB dprE1) | ||||
| Synonyms | FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase; Decaprenylphosphoryl-beta-D-ribose oxidase; Decaprenylphosphoryl-beta-D-ribose 2-epimerase flavoprotein subunit; Decaprenylphosphoryl-beta-D-ribofuranose 2'-oxidase; Decaprenylphosphoryl-beta-D-ribofuranose 2'-epimerase subunit DprE1; Decaprenylphospho-beta-D-ribofuranose 2-dehydrogenase; Decaprenyl-phosphoribose 2'-epimerase subunit 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | McyB dprE1 | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 8-(Oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one | Ligand Info | |||
| Canonical SMILES | C1CCN(CC1)C2=NC(=O)C3=C(S2)C(=CC(=C3)C(F)(F)F)NO | ||||
| InChI | 1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2 | ||||
| InChIKey | NFTFZGDVDRYPDT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 134814274 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6HFV Mycobacterium tuberculosis DprE1 in complex with CMP2 | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
TTTATRLTGW
16 GRTAPSVANV26 LRTPDAEMIV36 KAVARVAESG48 RGAIARGLGR58 SYGDNAQNGG 68 GLVIDMTPLN78 TIHSIDADTK88 LVDIDAGVNL98 DQLMKAALPF108 GLWVPVLPGT 118 RQVTVGGAIA128 CDIHGKNHHS138 AGSFGNHVRS148 MDLLTADGEI158 RHLTPTGEDA 168 ELFWATVGGN178 GLTGIIMRAT188 IEMTPTSTAY198 FIADGDVTAS208 LDETIALHSD 218 GSEARYTYSS228 AWFDAISAPP238 KLGRAAVSRG248 RLATVEQLPA258 KLRSEPLKFD 268 ANKYTFGPIG293 ELWYRKSGTY303 RGKVQNLTQF313 YHPLDMGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
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TYR60
4.666
PRO116
4.851
GLY117
3.471
HIS132
3.676
GLY133
3.081
LYS134
2.524
SER227
4.676
SER228
3.773
TRP230
4.090
TYR314
4.491
LEU317
3.410
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| PDB ID: 6HFW Mycobacterium tuberculosis DprE1 in complex with CMP1 | ||||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [1] |
| PDB Sequence |
TTTATRLTGW
16 GRTAPSVANV26 LRTPDAEMIV36 KAVARVAESG48 RGAIARGLGR58 SYGDNAQNGG 68 GLVIDMTPLN78 TIHSIDADTK88 LVDIDAGVNL98 DQLMKAALPF108 GLWVPVLPGT 118 RQVTVGGAIA128 CDIHGKNHHS138 AGSFGNHVRS148 MDLLTADGEI158 RHLTPTGEDA 168 ELFWATVGGN178 GLTGIIMRAT188 IEMTPTSTAY198 FIADGDVTAS208 LDETIALHSD 218 GSEARYTYSS228 AWFDAISAPP238 KLGRAAVSRG248 RLATVEQLPA258 KLRSEPLKFD 268 LANKYTFGPI292 GELWYRKSGT302 YRGKVQNLTQ312 FYHPLDMAGF332 LQYQFVIPTE 342 AVDEFKKIIG352 VIQASGHYSF362 LNVFKLFGPR372 NQAPLSFPIP382 GWNICVDFPI 392 KDGLGKFVSE402 LDRRVLEFGG412 RLYTAKDSRT422 TAETFHAMYP432 RVDEWISVRR 442 KVDPLRVFAS452 DMARRLELL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep. 2018 Sep 7;8(1):13473. | ||||
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