Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T63359 | Target Info | |||
| Target Name | Bacterial UDP-N-acetylenolpyruvylglucosamine reductase (Bact murB) | ||||
| Synonyms | UDP-N-acetylmuramate dehydrogenase; MurB | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact murB | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Udp-N-acetylglucosamine-enolpyruvate | Ligand Info | |||
| Canonical SMILES | CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O | ||||
| InChI | 1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 | ||||
| InChIKey | BEGZZYPUNCJHKP-DBYWSUQTSA-N | ||||
| PubChem Compound ID | 172502 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1UXY MURB MUTANT WITH SER 229 REPLACED BY ALA, COMPLEX WITH ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
HSLKPWNTFG
12 IDHNAQHIVC22 AEDEQQLLNA32 WQYATAEGQP42 VLILGEGSNV52 LFLEDYRGTV 62 IINRIKGIEI72 HDEPDAWYLH82 VGAGENWHRL92 VKYTLQEGMP102 GLENLALIPG 112 CVGSSPIQNI122 GAYGVELQRV132 CAYVDSVELA142 TGKQVRLTAK152 ECRFGYRDSI 162 FKHEYQDRFA172 IVAVGLRLPK182 EWQPVLTYGD192 LTRLDPTTVT202 PQQVFNAVCH 212 MRTTKLPDPK222 VNGNAGAFFK232 NPVVSAETAK242 ALLSQFPTAP252 NYPQADGSVK 262 LAAGWLIDQC272 QLKGMQIGGA282 AVHRQQALVL292 INEDNAKSED302 VVQLAHHVRQ 312 KVGEKFNVWL322 EPEVRFIGAS332 GEVSAVETIS342
|
|||||
|
|
GLY123
4.271
ALA124
3.142
TYR125
2.804
GLY126
4.893
TYR158
2.407
ARG159
2.885
TYR190
2.479
ARG214
3.412
LYS217
3.806
LEU218
3.953
ALA227
4.365
GLY228
3.587
ALA229
2.842
PHE231
3.232
|
|||||
| PDB ID: 2MBR MURB WILD TYPE, COMPLEX WITH ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
HSLKPWNTFG
12 IDHNAQHIVC22 AEDEQQLLNA32 WQYATAEGQP42 VLILGEGSNV52 LFLEDYRGTV 62 IINRIKGIEI72 HDEPDAWYLH82 VGAGENWHRL92 VKYTLQEGMP102 GLENLALIPG 112 CVGSSPIQNI122 GAYGVELQRV132 CAYVDSVELA142 TGKQVRLTAK152 ECRFGYRDSI 162 FKHEYQDRFA172 IVAVGLRLPK182 EWQPVLTYGD192 LTRLDPTTVT202 PQQVFNAVCH 212 MRTTKLPDPK222 VNGNAGSFFK232 NPVVSAETAK242 ALLSQFPTAP252 NYPQADGSVK 262 LAAGWLIDQC272 QLKGMQIGGA282 AVHRQQALVL292 INEDNAKSED302 VVQLAHHVRQ 312 KVGEKFNVWL322 EPEVRFIGAS332 GEVSAVETIS342
|
|||||
|
|
GLY123
4.249
ALA124
3.105
TYR125
2.811
GLY126
4.959
TYR158
2.381
ARG159
2.806
TYR190
2.485
ARG214
3.283
LYS217
3.604
LEU218
3.954
ALA227
4.143
GLY228
3.534
SER229
2.848
PHE231
3.316
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | X-ray crystal structures of the S229A mutant and wild-type MurB in the presence of the substrate enolpyruvyl-UDP-N-acetylglucosamine at 1.8-A resolution. Biochemistry. 1997 Jan 28;36(4):806-11. | ||||
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