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-(Hydroxyamino)-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide | Ligand Info | |||
| Canonical SMILES | CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)NO)C(F)(F)F | ||||
| InChI | 1S/C16H15F3N2O2/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21-23/h2-10,21,23H,1H3,(H,20,22)/t10-/m1/s1 | ||||
| InChIKey | NCRAJPMYWKMEMC-SNVBAGLBSA-N | ||||
| PubChem Compound ID | 57339439 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4FDN Mycobacterium tuberculosis DprE1 in complex with CT325 - hexagonal crystal form | ||||||
| Method | X-ray diffraction | Resolution | 2.40 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 FDRKSGTYRG305 KVQNLTQFYW323 NRAYGPAGFL333 QYQFVIPTEA343 VDEFKKIIGV 353 IQASGHYSFL363 NVFKLFGPRN373 QAPLSFPIPG383 WNICVDFPIK393 DGLGKFVSEL 403 DRRVLEFGGR413 LYTAKDSRTT423 AETFHAMYPR433 VDEWISVRRK443 VDPLRVFASD 453 MARRLELL
|
|||||
|
|
||||||
| PDB ID: 4FF6 Mycobacterium tuberculosis DprE1 in complex with CT325 - monoclinic crystal form | ||||||
| Method | X-ray diffraction | Resolution | 2.60 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 YHGFLQYQFV338 IPTEAVDEFK 348 KIIGVIQASG358 HYSFLNVFKL368 FGPRNQAPLS378 FPIPGWNICV388 DFPIKDGLGK 398 FVSELDRRVL408 EFGGRLYTAK418 DSRTTAETFH428 AMYPRVDEWI438 SVRRKVDPLR 448 VFASDMARRL458 ELL
|
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors. Proc Natl Acad Sci U S A. 2012 Jul 10;109(28):11354-9. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.