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 | Flavin-Adenine Dinucleotide | Ligand Info | |||
| Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O | ||||
| InChI | 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 | ||||
| InChIKey | VWWQXMAJTJZDQX-UYBVJOGSSA-N | ||||
| PubChem Compound ID | 643975 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6HFV Mycobacterium tuberculosis DprE1 in complex with CMP2 | ||||||
| Method | X-ray diffraction | Resolution | 2.05 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 YHPLDMGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
|
|||||
|
|
TRP16
3.433
ILE52
3.510
ALA53
2.658
ARG54
3.689
GLY55
2.732
LEU56
3.222
GLY57
2.933
ARG58
2.813
SER59
2.991
TYR60
3.466
ASN63
3.251
ALA64
3.569
MET74
3.626
ALA94
3.476
PRO116
3.575
GLY117
3.045
THR118
3.453
GLN120
4.283
|
|||||
| PDB ID: 6HFW Mycobacterium tuberculosis DprE1 in complex with CMP1 | ||||||
| Method | X-ray diffraction | Resolution | 2.47 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 LANKYTFGPI292 GELWYRKSGT302 YRGKVQNLTQ312 FYHPLDMAGF332 LQYQFVIPTE 342 AVDEFKKIIG352 VIQASGHYSF362 LNVFKLFGPR372 NQAPLSFPIP382 GWNICVDFPI 392 KDGLGKFVSE402 LDRRVLEFGG412 RLYTAKDSRT422 TAETFHAMYP432 RVDEWISVRR 442 KVDPLRVFAS452 DMARRLELL
|
|||||
|
|
TRP16
3.342
ILE52
3.665
ALA53
2.739
ARG54
3.584
GLY55
2.618
LEU56
3.232
GLY57
2.945
ARG58
2.742
SER59
2.965
TYR60
3.383
ASN63
3.105
ALA64
3.601
MET74
3.602
ALA94
3.512
PRO116
3.679
GLY117
3.082
THR118
3.584
GLN120
4.422
|
|||||
| PDB ID: 5OEQ Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA020 | ||||||
| Method | X-ray diffraction | Resolution | 2.25 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 QFYHPGFLQY335 QFVIPTEAVD 345 EFKKIIGVIQ355 ASGHYSFLNV365 FKLFGPRNQA375 PLSFPIPGWN385 ICVDFPIKDG 395 LGKFVSELDR405 RVLEFGGRLY415 TAKDSRTTAE425 TFHAMYPRVD435 EWISVRRKVD 445 PLRVFASDMA455 RRLELL
|
|||||
|
|
TRP16
3.318
ILE52
3.557
ALA53
2.605
ARG54
3.739
GLY55
2.732
LEU56
2.963
GLY57
2.902
ARG58
2.760
SER59
2.843
TYR60
3.578
ASN63
3.197
ALA64
3.592
MET74
3.478
ALA94
3.587
PRO116
3.444
GLY117
2.809
THR118
3.574
GLN120
4.371
|
|||||
| PDB ID: 5OEP Mycobacterium tuberculosis DprE1 in complex with inhibitor TCA481 | ||||||
| Method | X-ray diffraction | Resolution | 2.35 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 QFYHPGFLQY335 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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.247
ILE52
3.537
ALA53
2.568
ARG54
3.594
GLY55
2.673
LEU56
3.000
GLY57
2.949
ARG58
2.668
SER59
2.811
TYR60
3.655
ASN63
3.281
ALA64
3.570
MET74
3.508
ALA94
3.617
PRO116
3.446
GLY117
2.988
THR118
3.539
GLN120
4.543
|
|||||
| PDB ID: 4P8N Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN118 | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:115 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:325 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| 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 | [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 FDTLPDVFPN281 GLANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHPLDMFG 321 EWAYGPAGFL333 QYQFVIPTEA343 VDEFKKIIGV353 IQASGHYSFL363 NVFKLFGPRN 373 QAPLSFPIPG383 WNICVDFPIK393 DGLGKFVSEL403 DRRVLEFGGR413 LYTAKDSRTT 423 AETFHAMYPR433 VDEWISVRRK443 VDPLRVFASD453 MARRLELL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.563
ILE52
3.466
ALA53
2.739
ARG54
3.819
GLY55
2.774
LEU56
3.092
GLY57
2.881
ARG58
2.773
SER59
2.665
TYR60
3.662
ASN63
3.179
ALA64
3.512
MET74
3.646
ALA94
3.511
PRO116
3.501
GLY117
3.007
THR118
3.399
GLN120
4.329
|
|||||
| 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 | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:325 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.414
ILE52
3.351
ALA53
2.607
ARG54
3.809
GLY55
2.728
LEU56
3.033
GLY57
2.853
ARG58
2.693
SER59
2.588
TYR60
3.504
ASN63
3.157
ALA64
3.563
MET74
3.551
ALA94
3.527
PRO116
3.611
GLY117
3.079
THR118
3.472
GLN120
4.291
VAL121
3.421
|
|||||
| PDB ID: 4P8L Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty36c | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [3] |
| 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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:115 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:325 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.537
ILE52
3.387
ALA53
2.678
ARG54
3.726
GLY55
2.652
LEU56
2.991
GLY57
2.923
ARG58
2.748
SER59
2.522
TYR60
3.628
ASN63
3.175
ALA64
3.603
MET74
3.587
ALA94
3.519
LEU115
4.930
PRO116
3.416
GLY117
2.989
THR118
3.391
GLN120
4.326
|
|||||
| 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 | [3] |
| 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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:314 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.314
ILE52
3.377
ALA53
2.860
ARG54
3.704
GLY55
2.743
LEU56
3.074
GLY57
2.973
ARG58
2.670
SER59
2.548
TYR60
3.505
ASN63
3.206
ALA64
3.513
MET74
3.599
ALA94
3.497
PRO116
3.445
GLY117
3.052
THR118
3.368
GLN120
4.254
VAL121
3.265
|
|||||
| 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 | [3] |
| 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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:115 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.470
ILE52
3.398
ALA53
2.827
ARG54
3.795
GLY55
2.741
LEU56
3.076
GLY57
2.936
ARG58
2.787
SER59
2.665
TYR60
3.542
ASN63
3.129
ALA64
3.510
MET74
3.526
ALA94
3.463
LEU115
4.991
PRO116
3.510
GLY117
3.049
THR118
3.334
GLN120
4.299
|
|||||
| PDB ID: 4PFD Crystal structure of M. tuberculosis in complex with a cBT - non-covalent adduct | ||||||
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.455
ILE52
3.380
ALA53
3.088
ARG54
3.652
GLY55
2.697
LEU56
2.994
GLY57
2.828
ARG58
2.610
SER59
2.616
TYR60
3.471
ASN63
3.127
ALA64
3.437
MET74
3.422
ALA94
3.514
PRO116
3.531
GLY117
3.149
THR118
3.586
GLN120
4.437
|
|||||
| 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 | [3] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.372
ILE52
3.424
ALA53
2.975
ARG54
3.725
GLY55
2.740
LEU56
2.990
GLY57
2.868
ARG58
2.777
SER59
2.392
TYR60
3.537
ASN63
3.045
ALA64
3.444
MET74
3.396
ALA94
3.458
PRO116
3.539
GLY117
2.849
THR118
3.471
GLN120
4.428
|
|||||
| 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 | [3] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:325 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.340
ILE52
3.404
ALA53
2.747
ARG54
3.782
GLY55
2.838
LEU56
3.051
GLY57
2.793
ARG58
2.726
SER59
2.576
TYR60
3.447
ASN63
2.969
ALA64
3.406
MET74
3.669
ALA94
3.456
PRO116
3.591
GLY117
2.877
THR118
3.470
GLN120
4.443
VAL121
3.408
|
|||||
| PDB ID: 4PFA Crystal structure of M. tuberculosis in complex with BTO - covalent adduct | ||||||
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.588
ILE52
3.132
ALA53
2.978
ARG54
3.763
GLY55
2.875
LEU56
3.102
GLY57
2.914
ARG58
2.681
SER59
2.620
TYR60
3.259
ASN63
2.922
ALA64
3.789
MET74
3.712
ALA94
3.377
PRO116
3.515
GLY117
2.902
THR118
3.510
GLN120
4.501
|
|||||
| PDB ID: 4NCR Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169 | ||||||
| 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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:115 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.446
ILE52
3.419
ALA53
2.606
ARG54
3.689
GLY55
2.668
LEU56
3.072
GLY57
2.851
ARG58
2.878
SER59
2.876
TYR60
3.549
ASN63
3.296
ALA64
3.347
MET74
3.679
ALA94
3.496
LEU115
4.981
PRO116
3.378
GLY117
3.160
THR118
3.573
GLN120
4.259
|
|||||
| PDB ID: 4FEH Mycobacterium tuberculosis DprE1 - hexagonal crystal form | ||||||
| Method | X-ray diffraction | Resolution | 2.04 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 WNRAYGPAGF332 LQYQFVIPTE342 AVDEFKKIIG 352 VIQASGHYSF362 LNVFKLFGPR372 NQAPLSFPIP382 GWNICVDFPI392 KDGLGKFVSE 402 LDRRVLEFGG412 RLYTAKDSRT422 TAETFHAMYP432 RVDEWISVRR442 KVDPLRVFAS 452 DMARRLELL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.501
ILE52
3.427
ALA53
2.787
ARG54
3.657
GLY55
2.652
LEU56
3.063
GLY57
2.941
ARG58
2.720
SER59
2.863
TYR60
3.452
ASN63
3.108
ALA64
3.427
MET74
3.658
ALA94
3.522
PRO116
3.378
GLY117
2.941
THR118
3.550
GLN120
4.364
|
|||||
| PDB ID: 6HF3 M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone | ||||||
| Method | X-ray diffraction | Resolution | 2.20 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 YHPLPAGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.352
ILE52
3.547
ALA53
2.613
ARG54
3.640
GLY55
2.695
LEU56
3.038
GLY57
2.986
ARG58
2.706
SER59
2.838
TYR60
3.635
ASN63
3.050
ALA64
3.568
MET74
3.475
ALA94
3.685
PRO116
3.615
GLY117
3.061
THR118
3.469
GLN120
4.377
|
|||||
| PDB ID: 4FDP Mycobacterium tuberculosis DprE1 - monoclinic crystal form | ||||||
| Method | X-ray diffraction | Resolution | 2.23 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 FDANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHGFLQYQ336 FVIPTEAVDE 346 FKKIIGVIQA356 SGHYSFLNVF366 KLFGPRNQAP376 LSFPIPGWNI386 CVDFPIKDGL 396 GKFVSELDRR406 VLEFGGRLYT416 AKDSRTTAET426 FHAMYPRVDE436 WISVRRKVDP 446 LRVFASDMAR456 RLELL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.341
ILE52
3.569
ALA53
2.707
ARG54
3.732
GLY55
2.652
LEU56
3.140
GLY57
2.903
ARG58
2.722
SER59
2.769
TYR60
3.461
ASN63
3.250
ALA64
3.439
MET74
3.656
ALA94
3.601
PRO116
3.589
GLY117
2.999
THR118
3.557
GLN120
4.373
|
|||||
| PDB ID: 6HEZ M tuberculosis DprE1 in complex with BTZ043 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 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 FDANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYHPLGFLQ334 YQFVIPTEAV 344 DEFKKIIGVI354 QASGHYSFLN364 VFKLFGPRNQ374 APLSFPIPGW384 NICVDFPIKD 394 GLGKFVSELD404 RRVLEFGGRL414 YTAKDSRTTA424 ETFHAMYPRV434 DEWISVRRKV 444 DPLRVFASDM454 ARRLELL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.288
ILE52
3.578
ALA53
2.677
ARG54
3.604
GLY55
2.638
LEU56
3.002
GLY57
2.906
ARG58
2.657
SER59
2.833
TYR60
3.494
ASN63
3.011
ALA64
3.511
MET74
3.399
ALA94
3.661
PRO116
3.594
GLY117
2.956
THR118
3.565
GLN120
4.425
|
|||||
| PDB ID: 6HF0 M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone. | ||||||
| Method | X-ray diffraction | Resolution | 2.38 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 FDANKYTFGP291 IGELWYRKSG301 TYRGKVQNLT311 QFYGFLQYQF337 VIPTEAVDEF 347 KKIIGVIQAS357 GHYSFLNVFK367 LFGPRNQAPL377 SFPIPGWNIC387 VDFPIKDGLG 397 KFVSELDRRV407 LEFGGRLYTA417 KDSRTTAETF427 HAMYPRVDEW437 ISVRRKVDPL 447 RVFASDMARR457 LELL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.333
ILE52
3.627
ALA53
2.662
ARG54
3.570
GLY55
2.600
LEU56
3.093
GLY57
2.864
ARG58
2.618
SER59
2.789
TYR60
3.537
ASN63
3.074
ALA64
3.551
MET74
3.474
ALA94
3.703
PRO116
3.565
GLY117
3.027
THR118
3.380
GLN120
4.469
|
|||||
| PDB ID: 4FDN Mycobacterium tuberculosis DprE1 in complex with CT325 - hexagonal crystal form | ||||||
| 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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.415
ILE52
3.431
ALA53
2.699
ARG54
3.665
GLY55
2.607
LEU56
3.080
GLY57
2.922
ARG58
2.718
SER59
2.854
TYR60
3.634
ASN63
3.126
ALA64
3.396
MET74
3.649
ALA94
3.577
PRO116
3.372
GLY117
2.813
THR118
3.517
GLN120
4.307
|
|||||
| PDB ID: 4FDO Mycobacterium tuberculosis DprE1 in complex with CT319 | ||||||
| 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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:321 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.341
ILE52
3.505
ALA53
2.706
ARG54
3.659
GLY55
2.616
LEU56
3.166
GLY57
2.944
ARG58
2.746
SER59
2.886
TYR60
3.468
ASN63
3.170
ALA64
3.324
MET74
3.566
ALA94
3.491
PRO116
3.377
GLY117
2.929
THR118
3.471
GLN120
4.441
VAL121
3.392
|
|||||
| PDB ID: 4FF6 Mycobacterium tuberculosis DprE1 in complex with CT325 - monoclinic crystal form | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [7] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.320
ILE52
3.683
ALA53
2.653
ARG54
3.561
GLY55
2.627
LEU56
3.127
GLY57
2.840
ARG58
2.716
SER59
2.948
TYR60
3.584
ASN63
3.301
ALA64
3.532
MET74
3.491
ALA94
3.580
PRO116
3.539
GLY117
2.991
THR118
3.505
GLN120
4.346
|
|||||
| PDB ID: 4P8H Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a | ||||||
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:16 or .A:52 or .A:53 or .A:54 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:60 or .A:63 or .A:64 or .A:74 or .A:94 or .A:116 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:124 or .A:125 or .A:126 or .A:128 or .A:129 or .A:131 or .A:132 or .A:133 or .A:178 or .A:179 or .A:182 or .A:183 or .A:184 or .A:415 or .A:417 or .A:418; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP16
3.518
ILE52
3.649
ALA53
3.204
ARG54
3.589
GLY55
2.705
LEU56
3.300
GLY57
2.881
ARG58
2.672
SER59
2.711
TYR60
3.887
ASN63
3.248
ALA64
3.390
MET74
3.387
ALA94
3.515
PRO116
3.575
GLY117
3.154
THR118
3.659
GLN120
4.764
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes. Angew Chem Int Ed Engl. 2017 Oct 9;56(42):13011-13015. | ||||
| REF 3 | 2-Carboxyquinoxalines kill mycobacterium tuberculosis through noncovalent inhibition of DprE1. ACS Chem Biol. 2015 Mar 20;10(3):705-14. | ||||
| 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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