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 | 3-[(4-Methoxybenzyl)amino]-6-(Trifluoromethyl)quinoxaline-2-Carboxylic Acid | Ligand Info | |||
| Canonical SMILES | COC1=CC=C(C=C1)CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O | ||||
| InChI | 1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26) | ||||
| InChIKey | JWXHIZDIJHFSIP-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 390818 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4P8Y Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c | ||||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [1] |
| PDB Sequence |
VGATTTATRL
13 TGWGRTAPSV23 ANVLRTPDAE33 MIVKAVARVA43 ESGGGRGAIA53 RGLGRSYGDN 63 AQNGGGLVID73 MTPLNTIHSI83 DADTKLVDID93 AGVNLDQLMK103 AALPFGLWVP 113 VLPGTRQVTV123 GGAIACDIHG133 KNHHSAGSFG143 NHVRSMDLLT153 ADGEIRHLTP 163 TGEDAELFWA173 TVGGNGLTGI183 IMRATIEMTP193 TSTAYFIADG203 DVTASLDETI 213 ALHSDGSEAR223 YTYSSAWFDA233 ISAPPKLGRA243 AVSRGRLATV253 EQLPAKLRSE 263 PLKFDAPQLL273 TLPDVFPNGL283 ANKYTFGPIG293 ELWYRKSGTY303 RGKVQNLTQF 313 YHPLDMFGEW323 NRAAGFLQYQ336 FVIPTEAVDE346 FKKIIGVIQA356 SGHYSFLNVF 366 KLFGPRNQAP376 LSFPIPGWNI386 CVDFPIKDGL396 GKFVSELDRR406 VLEFGGRLYT 416 AKDSRTTAET426 FHAMYPRVDE436 WISVRRKVDP446 LRVFASDMAR456 RLELL |
|||||
|
|
TYR60
3.145
GLY117
4.307
HIS132
3.276
GLY133
3.212
LYS134
3.621
SER228
3.828
TRP230
4.704
LEU317
4.375
ASP318
4.300
GLY321
4.903
|
|||||
| PDB ID: 4P8K Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty38c | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [1] |
| PDB Sequence |
GATTTATRLT
14 GWGRTAPSVA24 NVLRTPDAEM34 IVKAVARVAE44 SGGGRGAIAR54 GLGRSYGDNA 64 QNGGGLVIDM74 TPLNTIHSID84 ADTKLVDIDA94 GVNLDQLMKA104 ALPFGLWVPV 114 LPGTRQVTVG124 GAIACDIHGK134 NHHSAGSFGN144 HVRSMDLLTA154 DGEIRHLTPT 164 GEDAELFWAT174 VGGNGLTGII184 MRATIEMTPT194 STAYFIADGD204 VTASLDETIA 214 LHSDGSEARY224 TYSSAWFDAI234 SAPPKLGRAA244 VSRGRLATVE254 QLPAKLRSEP 264 LKFDAPQLLT274 LPDVFPNGLA284 NKYTFGPIGE294 LWYRKSGTYR304 GKVQNLTQFY 314 HPAYGPAGFL333 QYQFVIPTEA343 VDEFKKIIGV353 IQASGHYSFL363 NVFKLFGPRN 373 QAPLSFPIPG383 WNICVDFPIK393 DGLGKFVSEL403 DRRVLEFGGR413 LYTAKDSRTT 423 AETFHAMYPR433 VDEWISVRRK443 VDPLRVFASD453 MARRLELL
|
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 2-Carboxyquinoxalines kill mycobacterium tuberculosis through noncovalent inhibition of DprE1. ACS Chem Biol. 2015 Mar 20;10(3):705-14. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.