Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: L-aspartic acid | Ligand Info | |||||
| Structure Description | MurA binary complex with UDP-N-acetylglucosamine | PDB:3KQJ | ||||
| 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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Uridine-Diphosphate-N-Acetylglucosamine | Ligand Info | |||||
| Structure Description | MurA binary complex with UDP-N-acetylglucosamine | PDB:3KQJ | ||||
| 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
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Uridine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | MURA inhibited by unag-cnicin adduct | PDB:2Z2C | ||||
| Method | X-ray diffraction | Resolution | 2.05 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 NIERVKG
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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 .UDP or .UDP2 or .UDP3 or :3UDP;style chemicals stick;color identity;select .A:95 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:327 or .A:328 or .A:329; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(R)-1-Hydroxypropyl]phosphonic acid | Ligand Info | |||||
| Structure Description | MurA dead-end complex with fosfomycin | PDB:3KR6 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| 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
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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 .FFQ or .FFQ2 or .FFQ3 or :3FFQ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:49 or .A:91 or .A:92 or .A:113 or .A:114 or .A:115 or .A:117 or .A:120 or .A:305 or .A:331 or .A:370 or .A:371 or .A:397; 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: Uridine-diphosphate-2(N-acetylglucosaminyl-3-fluoro-2-phosphonooxy)propionic acid | Ligand Info | |||||
| Structure Description | STRUCTURE OF THE C115A MUTANT OF MURA COMPLEXED WITH THE FLUORINATED ANALOG OF THE REACTION TETRAHEDRAL INTERMEDIATE | PDB:1A2N | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
MDKFRVQGPT
10 KLQGEVTISG20 AKNAALPILF30 AALLAEEPVE40 IQNVPKLKDV50 DTSMKLLSQL 60 GAKVERNGSV70 HIDARDVNVF80 CAPYDLVKTM90 RASIWALGPL100 VARFGQGQVS 110 LPGGATIGAR120 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
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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 .TET or .TET2 or .TET3 or :3TET;style chemicals stick;color identity;select .A:22 or .A:23 or .A:26 or .A:49 or .A:91 or .A:92 or .A:95 or .A:117 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:188 or .A:304 or .A:305 or .A:327 or .A:328 or .A:329 or .A:331 or .A:370 or .A:371 or .A:397; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS22
2.860
ASN23
2.841
LEU26
4.061
ASP49
4.429
ARG91
3.403
ALA92
4.963
TRP95
3.334
ILE117
3.725
ALA119
4.822
ARG120
2.575
PRO121
2.846
VAL122
3.128
ASP123
2.986
LEU124
2.724
HIS125
3.251
LYS160
3.712
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| Ligand Name: (2r)-2-{[(2r,3r,4r,5s,6r)-3-(Acetylamino)-2-{[(S)-{[(R)-{[(2r,3s,4r,5r)-5-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methoxy}(Hydroxy)phosphoryl]oxy}(Hydroxy)phosphoryl]oxy}-5-Hydroxy-6-(Hydroxymethyl)tetrahydro-2h-Pyran-4-Yl]oxy}propanoic Acid | Ligand Info | |||||
| Structure Description | E. coli MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115 | PDB:3SWD | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
MDKFRVQGPT
10 KLQGEVTISG20 AKNAALPILF30 AALLAEEPVE40 IQNVPKLKDV50 DTSMKLLSQL 60 GAKVERGSVH71 IDARDVNVFC81 APYDLVKTMR91 ASIWALGPLV101 ARFGQGQVSL 111 PGGTIGARPV122 DLHISGLEQL132 GATIKLEEGY142 VKASVDGRLK152 GAHIVMDKVS 162 VGATVTIMCA172 ATLAEGTTII182 ENAAREPEIV192 DTANFLITLG202 AKISGQGTDR 212 IVIEGVERLG222 GGVYRVLPDR232 IETGTFLVAA242 AISRGKIICR252 NAQPDTLDAV 262 LAKLRDAGAD272 IEVGEDWISL282 DMHGKRPKAV292 NVRTAPHPAF302 PTDMQAQFTL 312 LNLVAEGTGF322 ITETVFENRF332 MHVPELSRMG342 AHAEIESNTV352 ICHGVEKLSG 362 AQVMATDLRA372 SASLVLAGCI382 AEGTTVVDRI392 YHIDRGYERI402 EDKLRALGAN 412 IERVKG
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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 .EPZ or .EPZ2 or .EPZ3 or :3EPZ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:26 or .A:49 or .A:92 or .A:95 or .A:117 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:188 or .A:304 or .A:305 or .A:327 or .A:328 or .A:331 or .A:370 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS22
2.782
ASN23
3.134
LEU26
4.547
ASP49
4.171
ALA92
4.033
TRP95
3.728
ILE117
4.980
ALA119
2.673
ARG120
3.053
PRO121
2.906
VAL122
3.055
ASP123
2.570
LEU124
2.692
HIS125
3.861
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| Ligand Name: S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine | Ligand Info | |||||
| Structure Description | E. coli MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115 | PDB:3SWD | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [5] |
| PDB Sequence |
MDKFRVQGPT
10 KLQGEVTISG20 AKNAALPILF30 AALLAEEPVE40 IQNVPKLKDV50 DTSMKLLSQL 60 GAKVERGSVH71 IDARDVNVFC81 APYDLVKTMR91 ASIWALGPLV101 ARFGQGQVSL 111 PGGTIGARPV122 DLHISGLEQL132 GATIKLEEGY142 VKASVDGRLK152 GAHIVMDKVS 162 VGATVTIMCA172 ATLAEGTTII182 ENAAREPEIV192 DTANFLITLG202 AKISGQGTDR 212 IVIEGVERLG222 GGVYRVLPDR232 IETGTFLVAA242 AISRGKIICR252 NAQPDTLDAV 262 LAKLRDAGAD272 IEVGEDWISL282 DMHGKRPKAV292 NVRTAPHPAF302 PTDMQAQFTL 312 LNLVAEGTGF322 ITETVFENRF332 MHVPELSRMG342 AHAEIESNTV352 ICHGVEKLSG 362 AQVMATDLRA372 SASLVLAGCI382 AEGTTVVDRI392 YHIDRGYERI402 EDKLRALGAN 412 IERVKG
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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 .QPA or .QPA2 or .QPA3 or :3QPA;style chemicals stick;color identity;select .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:113 or .A:114 or .A:116 or .A:117 or .A:118 or .A:120 or .A:370 or .A:397; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Udp-N-acetylglucosamine-enolpyruvate | Ligand Info | |||||
| Structure Description | Crystal structure of enolpyruvyl-UDP-GlcNAc synthase (MurA):UDP-N-acetylmuramic acid:phosphite from Escherichia coli | PDB:3ISS | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [6] |
| PDB Sequence |
MDKFRVQGPT
10 KLQGEVTISG20 AKNAALPILF30 AALLAEEPVE40 IQNVPKLKDV50 DTSMKLLSQL 60 GAKVERDGSV70 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
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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 .EPU or .EPU2 or .EPU3 or :3EPU;style chemicals stick;color identity;select .A:22 or .A:23 or .A:26 or .A:49 or .A:92 or .A:95 or .A:117 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:125 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:188 or .A:304 or .A:305 or .A:327 or .A:328 or .A:331 or .A:370 or .A:371; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS22
2.793
ASN23
3.012
LEU26
4.489
ASP49
4.464
ALA92
3.958
TRP95
3.921
ILE117
4.916
ALA119
2.715
ARG120
2.982
PRO121
2.760
VAL122
3.090
ASP123
2.644
LEU124
2.825
HIS125
3.958
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| Ligand Name: 2-(Acetylamino)-3-O-[(2s,3s)-2-Carboxy-3,4-Dihydroxybutan-2-Yl]-2-Deoxy-Alpha-D-Glucopyranose | Ligand Info | |||||
| Structure Description | MURA inhibited by unag-cnicin adduct | PDB:2Z2C | ||||
| Method | X-ray diffraction | Resolution | 2.05 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 NIERVKG
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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 .UDC or .UDC2 or .UDC3 or :3UDC;style chemicals stick;color identity;select .A:22 or .A:23 or .A:26 or .A:91 or .A:92 or .A:95 or .A:117 or .A:120 or .A:163 or .A:188 or .A:304 or .A:305 or .A:327 or .A:328 or .A:331 or .A:370 or .A:371; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | MurA binary complex with UDP-N-acetylglucosamine | ||||
| REF 2 | MURA inhibited by unag-cnicin adduct | ||||
| REF 3 | 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 4 | Stereochemical course of enzymatic enolpyruvyl transfer and catalytic conformation of the active site revealed by the crystal structure of the fluorinated analogue of the reaction tetrahedral intermediate bound to the active site of the C115A mutant of MurA. Biochemistry. 1998 Feb 24;37(8):2572-7. | ||||
| REF 5 | Functional consequence of covalent reaction of phosphoenolpyruvate with UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA). J Biol Chem. 2012 Apr 13;287(16):12657-67. | ||||
| REF 6 | Evidence of kinetic control of ligand binding and staged product release in MurA (enolpyruvyl UDP-GlcNAc synthase)-catalyzed reactions. Biochemistry. 2009 Dec 15;48(49):11715-23. | ||||
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