Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T24634 | Target Info | |||
| Target Name | Bacterial UDP-N-acetylglucosamine carboxyvinyltransferase (Bact murA) | ||||
| Synonyms | UDP-N-acetylglucosamine enolpyruvyl transferase; UDP-GlcNAcenolpyruvyl transferase; MurA protein; MurA; Enoylpyruvate transferase; EPT | ||||
| Target Type | Successful Target | ||||
| Gene Name | Bact murA | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Uridine-Diphosphate-N-Acetylglucosamine | 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)O | ||||
| InChI | 1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 | ||||
| InChIKey | LFTYTUAZOPRMMI-CFRASDGPSA-N | ||||
| PubChem Compound ID | 445675 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3KQJ MurA binary complex with UDP-N-acetylglucosamine | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
MDKFRVQGPT
10 KLQGEVTISG20 AKNAALPILF30 AALLAEEPVE40 IQNVPKLKDV50 DTSMKLLSQL 60 GAKVERGSVH71 IDARDVNVFC81 APYDLVKTMR91 ASIWALGPLV101 ARFGQGQVSL 111 PGGCTIGARP121 VDLHISGLEQ131 LGATIKLEEG141 YVKASVDGRL151 KGAHIVMDKV 161 SVGATVTIMC171 AATLAEGTTI181 IENAAREPEI191 VDTANFLITL201 GAKISGQGTD 211 RIVIEGVERL221 GGGVYRVLPD231 RIETGTFLVA241 AAISRGKIIC251 RNAQPDTLDA 261 VLAKLRDAGA271 DIEVGEDWIS281 LDMHGKRPKA291 VNVRTAPHPA301 FPTDMQAQFT 311 LLNLVAEGTG321 FITETVFENR331 FMHVPELSRM341 GAHAEIESNT351 VICHGVEKLS 361 GAQVMATDLR371 ASASLVLAGC381 IAEGTTVVDR391 IYHIDRGYER401 IEDKLRALGA 411 NIERVKGE
|
|||||
|
|
LYS22
3.690
ASN23
3.160
LEU26
4.362
ARG91
2.928
ALA92
4.467
TRP95
3.354
ARG120
3.014
PRO121
3.175
VAL122
3.117
ASP123
2.807
LEU124
2.826
HIS125
3.523
LYS160
3.170
|
|||||
| PDB ID: 3KR6 MurA dead-end complex with fosfomycin | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
MDKFRVQGPT
10 KLQGEVTISG20 AKNAALPILF30 AALLAEEPVE40 IQNVPKLKDV50 DTSMKLLSQL 60 GAKVERGSVH71 IDARDVNVFC81 APYDLVKTMR91 ASIWALGPLV101 ARFGQGQVSL 111 PGGCTIGARP121 VDLHISGLEQ131 LGATIKLEEG141 YVKASVDGRL151 KGAHIVMDKV 161 SVGATVTIMC171 AATLAEGTTI181 IENAAREPEI191 VDTANFLITL201 GAKISGQGTD 211 RIVIEGVERL221 GGGVYRVLPD231 RIETGTFLVA241 AAISRGKIIC251 RNAQPDTLDA 261 VLAKLRDAGA271 DIEVGEDWIS281 LDMHGKRPKA291 VNVRTAPHPA301 FPTDMQAQFT 311 LLNLVAEGTG321 FITETVFENR331 FMHVPELSRM341 GAHAEIESNT351 VICHGVEKLS 361 GAQVMATDLR371 ASASLVLAGC381 IAEGTTVVDR391 IYHIDRGYER401 IEDKLRALGA 411 NIERVKGE
|
|||||
|
|
LYS22
3.920
ASN23
3.097
LEU26
4.412
ARG91
2.941
ALA92
4.379
TRP95
3.373
ARG120
2.982
PRO121
3.143
VAL122
3.122
ASP123
2.791
LEU124
2.800
HIS125
3.530
LYS160
3.102
|
|||||
| PDB ID: 1UAE STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MDKFRVQGPT
10 KLQGEVTISG20 AKNAALPILF30 AALLAEEPVE40 IQNVPKLKDV50 DTSMKLLSQL 60 GAKVERNGSV70 HIDARDVNVF80 CAPYDLVKTM90 RASIWALGPL100 VARFGQGQVS 110 LPGGCTIGAR120 PVDLHISGLE130 QLGATIKLEE140 GYVKASVDGR150 LKGAHIVMDK 160 VSVGATVTIM170 CAATLAEGTT180 IIENAAREPE190 IVDTANFLIT200 LGAKISGQGT 210 DRIVIEGVER220 LGGGVYRVLP230 DRIETGTFLV240 AAAISRGKII250 CRNAQPDTLD 260 AVLAKLRDAG270 ADIEVGEDWI280 SLDMHGKRPK290 AVNVRTAPHP300 AFPTDMQAQF 310 TLLNLVAEGT320 GFITETVFEN330 RFMHVPELSR340 MGAHAEIESN350 TVICHGVEKL 360 SGAQVMATDL370 RASASLVLAG380 CIAEGTTVVD390 RIYHIDRGYE400 RIEDKLRALG 410 ANIERVKG
|
|||||
|
|
LYS22
3.865
ASN23
3.039
LEU26
4.607
ARG91
2.979
ALA92
4.504
TRP95
3.331
ARG120
2.878
PRO121
3.119
VAL122
3.104
ASP123
2.887
LEU124
2.778
HIS125
3.415
LYS160
3.363
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | MurA binary complex with UDP-N-acetylglucosamine | ||||
| REF 2 | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA). Biochemistry. 2010 May 18;49(19):4276-82. | ||||
| REF 3 | Structure of UDP-N-acetylglucosamine enolpyruvyl transferase, an enzyme essential for the synthesis of bacterial peptidoglycan, complexed with substrate UDP-N-acetylglucosamine and the drug fosfomycin. Structure. 1996 Dec 15;4(12):1465-74. | ||||
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