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 | (2r)-2-{[(2r)-2-{[(2r)-2-Hydroxypropyl]oxy}propyl]oxy}propan-1-Ol | Ligand Info | |||
| Canonical SMILES | CC(CO)OCC(C)OCC(C)O | ||||
| InChI | 1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m1/s1 | ||||
| InChIKey | LCZVSXRMYJUNFX-IWSPIJDZSA-N | ||||
| PubChem Compound ID | 86287488 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4P8C Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
TTTATRLTGW
16 GRTAPSVANV26 LRTPDAEMIV36 KAVARVAESG46 GGRGAIARGL56 GRSYGDNAQN 66 GGGLVIDMTP76 LNTIHSIDAD86 TKLVDIDAGV96 NLDQLMKAAL106 PFGLWVPVLP 116 GTRQVTVGGA126 IACDIHGKNH136 HSAGSFGNHV146 RSMDLLTADG156 EIRHLTPTGE 166 DAELFWATVG176 GNGLTGIIMR186 ATIEMTPTST196 AYFIADGDVT206 ASLDETIALH 216 SDGSEARYTY226 SSAWFDAISA236 PPKLGRAAVS246 RGRLATVEQL256 PAKLRSEPLK 266 FDTLPDVFPN281 GLANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHPLDMFG 321 EWAYGPAGFL333 QYQFVIPTEA343 VDEFKKIIGV353 IQASGHYSFL363 NVFKLFGPRN 373 QAPLSFPIPG383 WNICVDFPIK393 DGLGKFVSEL403 DRRVLEFGGR413 LYTAKDSRTT 423 AETFHAMYPR433 VDEWISVRRK443 VDPLRVFASD453 MARRLELL
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| PDB ID: 4P8M Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [1] |
| PDB Sequence |
TTATRLTGWG
17 RTAPSVANVL27 RTPDAEMIVK37 AVARVAESGG47 GRGAIARGLG57 RSYGDNAQNG 67 GGLVIDMTPL77 NTIHSIDADT87 KLVDIDAGVN97 LDQLMKAALP107 FGLWVPVLPG 117 TRQVTVGGAI127 ACDIHGKNHH137 SAGSFGNHVR147 SMDLLTADGE157 IRHLTPTGED 167 AELFWATVGG177 NGLTGIIMRA187 TIEMTPTSTA197 YFIADGDVTA207 SLDETIALHS 217 DGSEARYTYS227 SAWFDAISAP237 PKLGRAAVSR247 GRLATVEQLP257 AKLRSEPLKF 267 DAPGPIGELW296 YRKSGTYRGK306 VQNLTQFYHP316 LAYGPAGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
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| PDB ID: 4P8P Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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 KFDAPQLLTL275 PDVFPNGLAN285 KYTFGPIGEL295 WYRKSGTYRG305 KVQNLTQFYH 315 PLDMFGEWAG331 FLQYQFVIPT341 EAVDEFKKII351 GVIQASGHYS361 FLNVFKLFGP 371 RNQAPLSFPI381 PGWNICVDFP391 IKDGLGKFVS401 ELDRRVLEFG411 GRLYTAKDSR 421 TTAETFHAMY431 PRVDEWISVR441 RKVDPLRVFA451 SDMARRLELL461 |
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| PDB ID: 4P8T Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 | ||||||
| Method | X-ray diffraction | Resolution | 2.55 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 KFDAPQLLTL275 PDVFPNGLAN285 KYTFGPIGEL295 WYRKSGTYRG305 KVQNLTQFYH 315 PLDMFGEWNR325 AYGPAGFLQY335 QFVIPTEAVD345 EFKKIIGVIQ355 ASGHYSFLNV 365 FKLFGPRNQA375 PLSFPIPGWN385 ICVDFPIKDG395 LGKFVSELDR405 RVLEFGGRLY 415 TAKDSRTTAE425 TFHAMYPRVD435 EWISVRRKVD445 PLRVFASDMA455 RRLELL |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 2-Carboxyquinoxalines kill mycobacterium tuberculosis through noncovalent inhibition of DprE1. ACS Chem Biol. 2015 Mar 20;10(3):705-14. | ||||
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