Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Flavin-Adenine Dinucleotide | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | PDB:4P8N | ||||
| Method | X-ray diffraction | Resolution | 1.79 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 NRAGFLQYQF337 VIPTEAVDEF347 KKIIGVIQAS357 GHYSFLNVFK 367 LFGPRNQAPL377 SFPIPGWNIC387 VDFPIKDGLG397 KFVSELDRRV407 LEFGGRLYTA 417 KDSRTTAETF427 HAMYPRVDEW437 ISVRRKVDPL447 RVFASDMARR457 LELL |
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TRP16
3.535
ILE52
3.360
ALA53
2.650
ARG54
3.783
GLY55
2.711
LEU56
3.157
GLY57
2.970
ARG58
2.734
SER59
2.671
TYR60
3.612
ASN63
3.156
ALA64
3.587
MET74
3.585
ALA94
3.498
LEU115
4.971
PRO116
3.430
GLY117
2.931
THR118
3.431
GLN120
4.272
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-(Oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis DprE1 in complex with CMP2 | PDB:6HFV | ||||
| Method | X-ray diffraction | Resolution | 2.05 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 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[3-(pyrimidin-2-ylcarbamoyl)thiophen-2-yl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA020 | PDB:5OEQ | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [3] |
| 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 FDANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHPGFLQY335 QFVIPTEAVD 345 EFKKIIGVIQ355 ASGHYSFLNV365 FKLFGPRNQA375 PLSFPIPGWN385 ICVDFPIKDG 395 LGKFVSELDR405 RVLEFGGRLY415 TAKDSRTTAE425 TFHAMYPRVD435 EWISVRRKVD 445 PLRVFASDMA455 RRLELL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P95 or .P952 or .P953 or :3P95;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:313 or .A:314 or .A:316 or .A:334 or .A:336 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA481 | PDB:5OEP | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [3] |
| 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 FDANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHPGFLQY335 QFVIPTEAVD 345 EFKKIIGVIQ355 ASGHYSFLNV365 FKLFGPRNQA375 PLSFPIPGWN385 ICVDFPIKDG 395 LGKFVSELDR405 RVLEFGGRLY415 TAKDSRTTAE425 TFHAMYPRVD435 EWISVRRKVD 445 PLRVFASDMA455 RRLELL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9T2 or .9T22 or .9T23 or :39T2;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:314 or .A:315 or .A:316 or .A:334 or .A:336 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(3-Fluoro-4-Methoxybenzyl)amino]-6-(Trifluoromethyl)quinoxaline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | PDB:4P8N | ||||
| Method | X-ray diffraction | Resolution | 1.79 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 NRAGFLQYQF337 VIPTEAVDEF347 KKIIGVIQAS357 GHYSFLNVFK 367 LFGPRNQAPL377 SFPIPGWNIC387 VDFPIKDGLG397 KFVSELDRRV407 LEFGGRLYTA 417 KDSRTTAETF427 HAMYPRVDEW437 ISVRRKVDPL447 RVFASDMARR457 LELL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R57 or .R572 or .R573 or :3R57;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:317 or .A:318 or .A:324 or .A:325 or .A:334 or .A:336 or .A:363 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2r)-2-{[(2r)-2-{[(2r)-2-Hydroxypropyl]oxy}propyl]oxy}propan-1-Ol | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | PDB:4P8C | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2J3 or .2J32 or .2J33 or :32J3;style chemicals stick;color identity;select .A:134 or .A:228 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:314 or .A:316 or .A:320 or .A:364 or .A:365; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-(Trifluoromethyl)-3-{[4-(Trifluoromethyl)benzyl]amino}quinoxaline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | PDB:4P8C | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y22 or .Y222 or .Y223 or :3Y22;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:229 or .A:230 or .A:316 or .A:317 or .A:334 or .A:336 or .A:362 or .A:363 or .A:364 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR60
2.820
GLY117
3.986
HIS132
3.328
GLY133
3.170
LYS134
3.546
SER228
3.721
ALA229
4.528
TRP230
3.303
PRO316
4.620
LEU317
4.086
GLN334
3.455
|
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| Ligand Name: 3-[(4-Methoxybenzyl)amino]-6-(Trifluoromethyl)quinoxaline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c | PDB:4P8Y | ||||
| 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .38C or .38C2 or .38C3 or :338C;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:317 or .A:318 or .A:321 or .A:324 or .A:325 or .A:334 or .A:336 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-[(4-Fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c | PDB:4P8L | ||||
| Method | X-ray diffraction | Resolution | 2.02 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 HPLDMFGEWN324 RAYGPAGFLQ334 YQFVIPTEAV344 DEFKKIIGVI354 QASGHYSFLN 364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD394 GLGKFVSELD404 RRVLEFGGRL 414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV444 DPLRVFASDM454 ARRLELL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .36C or .36C2 or .36C3 or :336C;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:317 or .A:318 or .A:324 or .A:325 or .A:334 or .A:336 or .A:363 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(4-Ethoxybenzyl)amino]-6-(Trifluoromethyl)quinoxaline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114 | PDB:4P8M | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R58 or .R582 or .R583 or :3R58;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:314 or .A:316 or .A:334 or .A:336 or .A:363 or .A:365 or .A:367 or .A:385 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[(4-Chlorobenzyl)amino]-6-(Trifluoromethyl)quinoxaline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN127 | PDB:4P8P | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RG2 or .RG22 or .RG23 or :3RG2;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:316 or .A:317 or .A:334 or .A:336 or .A:363 or .A:364 or .A:365 or .A:366 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR60
2.752
GLY117
4.143
HIS132
3.423
GLY133
3.135
LYS134
3.542
SER228
3.709
TRP230
3.330
PRO316
4.713
LEU317
3.595
GLN334
3.667
|
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| Ligand Name: [4-(2-Methoxyethyl)piperazin-1-Yl][6-Methyl-7-Nitro-5-(Trifluoromethyl)-1,3-Benzothiazol-2-Yl]methanone | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis in complex with a cBT - non-covalent adduct | PDB:4PFD | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| 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 FGPIGELWYR298 KSGTYRGKVQ308 NLTQFYHPLD318 MAYGPAGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2R2 or .2R22 or .2R23 or :32R2;style chemicals stick;color identity;select .A:60 or .A:115 or .A:116 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:314 or .A:317 or .A:319 or .A:334 or .A:336 or .A:363 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR60
3.294
LEU115
4.001
PRO116
4.548
GLY117
3.580
HIS132
3.068
GLY133
3.707
LYS134
3.089
SER228
3.125
TRP230
4.508
TYR314
3.124
LEU317
3.169
|
|||||
| Ligand Name: 3-[(4-Cyanobenzyl)amino]-6-(Trifluoromethyl)quinoxaline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN129 | PDB:4P8T | ||||
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R26 or .R262 or .R263 or :3R26;style chemicals stick;color identity;select .A:60 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:316 or .A:317 or .A:325 or .A:334 or .A:336 or .A:362 or .A:363 or .A:364 or .A:365 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR60
2.901
GLY117
4.027
HIS132
3.369
GLY133
3.246
LYS134
3.551
SER228
3.618
TRP230
3.216
PRO316
4.868
LEU317
3.890
ARG325
3.008
GLN334
3.471
|
|||||
| Ligand Name: 7-(Hydroxyamino)-N-(Pyridin-3-Ylmethyl)-5-(Trifluoromethyl)-1,3-Benzothiazole-2-Carboxamide 3-Oxide | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis in complex with BTO - covalent adduct | PDB:4PFA | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [5] |
| 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 DAPNKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHPAGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N77 or .N772 or .N773 or :3N77;style chemicals stick;color identity;select .A:117 or .A:118 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:314 or .A:334 or .A:336 or .A:363 or .A:365 or .A:366 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 2-(4-(Cyclohexylmethyl)piperazin-1-Yl)-8-Nitro-6-(Trifluoromethyl)-4h-Benzo[e][1,3]thiazin-4-One, Bound Form | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169 | PDB:4NCR | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [6] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .26J or .26J2 or .26J3 or :326J;style chemicals stick;color identity;select .A:60 or .A:116 or .A:117 or .A:132 or .A:133 or .A:134 or .A:227 or .A:228 or .A:230 or .A:336 or .A:363 or .A:365 or .A:366 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-(Hydroxyamino)-2-[(2s)-2-Methyl-1,4-Dioxa-8-Azaspiro[4.5]dec-8-Yl]-6-(Trifluoromethyl)-4h-1,3-Benzothiazin-4-One | Ligand Info | |||||
| Structure Description | M tuberculosis DprE1 in complex with BTZ043 | PDB:6HEZ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| 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 FDANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHPLGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0SK or .0SK2 or .0SK3 or :30SK;style chemicals stick;color identity;select .A:60 or .A:116 or .A:117 or .A:132 or .A:133 or .A:134 or .A:227 or .A:228 or .A:230 or .A:314 or .A:317 or .A:336 or .A:363 or .A:365 or .A:366 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR60
4.380
PRO116
4.911
GLY117
3.605
HIS132
3.677
GLY133
3.063
LYS134
3.302
SER227
4.649
SER228
3.940
TRP230
4.205
TYR314
4.335
|
|||||
| Ligand Name: 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one | Ligand Info | |||||
| Structure Description | M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone. | PDB:6HF0 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [2] |
| 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 FDANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYGFLQYQF337 VIPTEAVDEF 347 KKIIGVIQAS357 GHYSFLNVFK367 LFGPRNQAPL377 SFPIPGWNIC387 VDFPIKDGLG 397 KFVSELDRRV407 LEFGGRLYTA417 KDSRTTAETF427 HAMYPRVDEW437 ISVRRKVDPL 447 RVFASDMARR457 LELL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G1H or .G1H2 or .G1H3 or :3G1H;style chemicals stick;color identity;select .A:60 or .A:116 or .A:117 or .A:132 or .A:133 or .A:134 or .A:227 or .A:228 or .A:230 or .A:314 or .A:336 or .A:363 or .A:365 or .A:366 or .A:367 or .A:369 or .A:385 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(Hydroxyamino)-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis DprE1 in complex with CT325 - hexagonal crystal form | PDB:4FDN | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [7] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0T4 or .0T42 or .0T43 or :30T4;style chemicals stick;color identity;select .A:60 or .A:116 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:336 or .A:363 or .A:365 or .A:366 or .A:367 or .A:369 or .A:385 or .A:386 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Mycobacterium tuberculosis DprE1 in complex with CT319 | PDB:4FDO | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [7] |
| 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 KVQNLTQFYH315 PLDMFGEWNR325 AYGPAGFLQY335 QFVIPTEAVD 345 EFKKIIGVIQ355 ASGHYSFLNV365 FKLFGPRNQA375 PLSFPIPGWN385 ICVDFPIKDG 395 LGKFVSELDR405 RVLEFGGRLY415 TAKDSRTTAE425 TFHAMYPRVD435 EWISVRRKVD 445 PLRVFASDMA455 RRLELL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0T5 or .0T52 or .0T53 or :30T5;style chemicals stick;color identity;select .A:60 or .A:115 or .A:116 or .A:117 or .A:132 or .A:133 or .A:134 or .A:228 or .A:230 or .A:314 or .A:316 or .A:317 or .A:320 or .A:321 or .A:336 or .A:363 or .A:365 or .A:367 or .A:369 or .A:385 or .A:386 or .A:387 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR60
3.357
LEU115
3.937
PRO116
4.127
GLY117
3.332
HIS132
2.697
GLY133
3.210
LYS134
3.134
SER228
3.720
TRP230
3.865
TYR314
3.891
PRO316
4.727
LEU317
3.296
|
|||||
| Ligand Name: [(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone | Ligand Info | |||||
| Structure Description | Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a | PDB:4P8H | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [8] |
| 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 DELWYRKSGT302 YRGKVQNLTQ312 FYGFLQYQFV338 IPTEAVDEFK348 KIIGVIQASG 358 HYSFLNVFKL368 FGPRNQAPLS378 FPIPGWNICV388 DFPIKDGLGK398 FVSELDRRVL 408 EFGGRLYTAK418 DSRTTAETFH428 AMYPRVDEWI438 SVRRKVDPLR448 VFASDMARRL 458 ELL
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O95 or .O952 or .O953 or :3O95;style chemicals stick;color identity;select .A:117 or .A:118 or .A:132 or .A:133 or .A:134 or .A:227 or .A:228 or .A:230 or .A:314 or .A:336 or .A:363 or .A:365 or .A:366 or .A:367 or .A:369 or .A:385 or .A:386 or .A:387 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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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. | ||||
| 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. | ||||
| REF 3 | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes. Angew Chem Int Ed Engl. 2017 Oct 9;56(42):13011-13015. | ||||
| REF 4 | Crystal structure of M. tuberculosis in complex with a cBT - non-covalent adduct | ||||
| REF 5 | Crystal structure of M. tuberculosis in complex with BTO - covalent adduct | ||||
| REF 6 | Towards a new combination therapy for tuberculosis with next generation benzothiazinones. EMBO Mol Med. 2014 Mar;6(3):372-83. | ||||
| REF 7 | 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. | ||||
| REF 8 | Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a | ||||
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