Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02584 | Target Info | |||
| Target Name | Mycobacterium Leucine-tRNA ligase (MycB leuS) | ||||
| Synonyms | Leucyl-tRNA synthetase; LeuRS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MycB leuS | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: [(1R,3S,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-5'-ethoxyspiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methyl phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP | PDB:5AGR | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
GAVALFSARA
322 VDIEVFTTRP339 DTLFGATYLV349 LAPEHDLVDE359 LVAASWPAGV369 NPLWTYGGGT 379 PGEAIAAYRR389 AIAAKSDLER399 QKTGVFLGSY413 AINPANGEPV423 PIFIADYVLA 433 GYGTGAIMAV443 PGHDQRDWDF453 ARAFGLPIVE463 VIAGGNISES473 AYTGDGILVN 483 SDYLNGMSVP493 AAKRAIVDRL503 ESAGRGRARI513
|
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PHE335
3.590
THR336
2.742
THR337
2.903
ARG338
3.521
THR341
4.488
TYR430
3.510
VAL431
3.523
LEU432
2.846
TYR435
2.409
GLY436
4.644
|
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| Ligand Name: [(1R,3S,5S,6R,8R,9'S)-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-chloro-5'-ethoxyspiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-6-yl]methyl phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-4-chloro-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP | PDB:5AGT | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
GAVALFSARA
322 VDIEVFTTRP339 DTLFGATYLV349 LAPEHDLVDE359 LVAASWPAGV369 NPLWTYGGGT 379 PGEAIAAYRR389 AIAAKSDLER399 QKTGVFLGSY413 AINPANGEPV423 PIFIADYVLA 433 GYGTGAIMAV443 PGHDQRDWDF453 ARAFGLPIVE463 VIAGGNISES473 AYTGDGILVN 483 SDYLNGMSVP493 AAKRAIVDRL503 ESAGRGRARI513
|
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PHE335
3.649
THR336
2.697
THR337
2.942
ARG338
3.489
THR341
3.555
TYR430
3.562
VAL431
3.558
LEU432
2.828
TYR435
2.455
GLY436
4.540
|
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| Ligand Name: [(3aR,4R,6R,6aS)-2-[(1S)-2-amino-1-(2-bromo-5-ethoxyphenyl)ethoxy]-4-(6-aminopurin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl dihydrogen phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct 3-(Aminomethyl)-4-bromo-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP | PDB:5AGS | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [1] |
| PDB Sequence |
GAVALFSARA
322 VDIEVFTTRP339 DTLFGATYLV349 LAPEHDLVDE359 LVAASWPAGV369 NPLWTYGGGT 379 PGEAIAAYRR389 AIAAKSDLER399 QEEKTGVFLG411 SYAINPANGE421 PVPIFIADYV 431 LAGYGTGAIM441 AVPGHDQRDW451 DFARAFGLPI461 VEVIAGGNIS471 ESAYTGDGIL 481 VNSDYLNGMS491 VPAAKRAIVD501 RLESAGRGRA511 RI
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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 .38Y or .38Y2 or .38Y3 or :338Y;style chemicals stick;color identity;select .A:335 or .A:336 or .A:337 or .A:338 or .A:341 or .A:430 or .A:431 or .A:432 or .A:433 or .A:435 or .A:436 or .A:438 or .A:439 or .A:440 or .A:441 or .A:442 or .A:443 or .A:446 or .A:447 or .A:449 or .A:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE335
3.577
THR336
2.751
THR337
2.900
ARG338
3.499
THR341
3.555
TYR430
3.518
VAL431
3.537
LEU432
2.733
ALA433
4.962
TYR435
2.478
GLY436
4.606
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium tuberculosis That Target Leucyl-tRNA Synthetase. Antimicrob Agents Chemother. 2016 Sep 23;60(10):6271-80. | ||||
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