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 | 2-(4-(Cyclohexylmethyl)piperazin-1-Yl)-8-Nitro-6-(Trifluoromethyl)-4h-Benzo[e][1,3]thiazin-4-One, Bound Form | Ligand Info | |||
| Canonical SMILES | C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=C(S3)C(=CC(=C4)C(F)(F)F)NO | ||||
| InChI | 1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2 | ||||
| InChIKey | XXSIMQFFRSHXQZ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 72771100 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4NCR Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169 | ||||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [1] |
| PDB Sequence |
ATTTATRLTG
15 WGRTAPSVAN25 VLRTPDAEMI35 VKAVARVAES45 GGGRGAIARG55 LGRSYGDNAQ 65 NGGGLVIDMT75 PLNTIHSIDA85 DTKLVDIDAG95 VNLDQLMKAA105 LPFGLWVPVL 115 PGTRQVTVGG125 AIACDIHGKN135 HHSAGSFGNH145 VRSMDLLTAD155 GEIRHLTPTG 165 EDAELFWATV175 GGNGLTGIIM185 RATIEMTPTS195 TAYFIADGDV205 TASLDETIAL 215 HSDGSEARYT225 YSSAWFDAIS235 APPKLGRAAV245 SRGRLATVEQ255 LPAKLRSEPL 265 KFDAPQANKY287 TFGPIGELWY297 RKSGTYRGKV307 QNLTQFYGFL333 QYQFVIPTEA 343 VDEFKKIIGV353 IQASGHYSFL363 NVFKLFGPRN373 QAPLSFPIPG383 WNICVDFPIK 393 DGLGKFVSEL403 DRRVLEFGGR413 LYTAKDSRTT423 AETFHAMYPR433 VDEWISVRRK 443 VDPLRVFASD453 MARRLELL
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| PDB ID: 6HF3 M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| 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 YHPLPAGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Towards a new combination therapy for tuberculosis with next generation benzothiazinones. EMBO Mol Med. 2014 Mar;6(3):372-83. | ||||
| REF 2 | 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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