Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Flavin-Adenine Dinucleotide | Ligand Info | |||||
| Structure Description | MURB MUTANT WITH SER 229 REPLACED BY ALA, COMPLEX WITH ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE | PDB:1UXY | ||||
| 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
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THR10
3.975
LEU44
3.512
ILE45
2.619
LEU46
3.533
GLY47
2.733
GLU48
3.060
GLY49
2.732
SER50
2.646
ASN51
2.825
VAL52
3.560
ASN65
3.081
ALA85
4.303
ILE110
3.443
PRO111
2.613
GLY112
3.243
CYS113
2.898
GLY115
4.516
SER116
2.471
SER117
3.999
ILE119
3.172
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (5z)-3-(4-Chlorophenyl)-4-Hydroxy-5-(1-Naphthylmethylene)furan-2(5h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of E. Coli Mur B bound to a Naphthyl Tetronic Acid inihibitor | PDB:2Q85 | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [2] |
| PDB Sequence |
NHSLKPWNTF
11 GIDHNAQHIV21 CAEDEQQLLN31 AWQYATAEGQ41 PVLILGEGSN51 VLFLEDYRGT 61 VIINRIKGIE71 IHDEPDAWYL81 HVGAGENWHR91 LVKYTLQEGM101 PGLENLALIP 111 GCVGSSPIQN121 IGAYGVELQR131 VCAYVDSVEL141 ATGKQVRLTA151 KECRFGYRDS 161 IFKHEYQDRF171 AIVAVGLRLP181 KEWQPVLTYG191 DLTRLDPTTV201 TPQQVFNAVC 211 HMRTTKLPDP221 KVNGNAGSFF231 KNPVVSAETA241 KALLSQFPTA251 PNYPQADGSV 261 KLAAGWLIDQ271 CQLKGMQIGG281 AAVHRQQALV291 LINEDNAKSE301 DVVQLAHHVR 311 QKVGEKFNVW321 LEPEVRFIGA331 SGEVSAVETI341 S
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| Ligand Name: Udp-N-acetylglucosamine-enolpyruvate | Ligand Info | |||||
| Structure Description | MURB MUTANT WITH SER 229 REPLACED BY ALA, COMPLEX WITH ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE | PDB:1UXY | ||||
| 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
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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:123 or .A:124 or .A:125 or .A:126 or .A:158 or .A:159 or .A:190 or .A:214 or .A:217 or .A:218 or .A:227 or .A:228 or .A:229 or .A:231 or .A:232 or .A:233 or .A:252 or .A:254 or .A:264 or .A:266 or .A:267 or .A:270 or .A:275 or .A:287 or .A:288 or .A:289 or .A:290 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID | Ligand Info | |||||
| Structure Description | OXIDOREDUCTASE | PDB:1MBB | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| 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
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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 .EEB or .EEB2 or .EEB3 or :3EEB;style chemicals stick;color identity;select .A:120 or .A:123 or .A:124 or .A:125 or .A:126 or .A:158 or .A:159 or .A:190 or .A:214 or .A:217 or .A:218 or .A:227 or .A:228 or .A:229 or .A:231 or .A:232 or .A:233 or .A:252 or .A:254 or .A:264 or .A:266 or .A:267 or .A:270 or .A:275 or .A:287 or .A:288 or .A:289 or .A:290 or .A:291 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN120
4.574
GLY123
3.928
ALA124
3.398
TYR125
2.994
GLY126
4.870
TYR158
2.609
ARG159
3.143
TYR190
2.645
ARG214
3.846
LYS217
3.460
LEU218
3.648
ALA227
4.223
GLY228
3.327
SER229
2.822
PHE231
3.464
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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. | ||||
| REF 2 | Crystal Structure of E. Coli Mur B bound to a Naphthyl Tetronic Acid inihibitor | ||||
| REF 3 | (E)-enolbutyryl-UDP-N-acetylglucosamine as a mechanistic probe of UDP-N-acetylenolpyruvylglucosamine reductase (MurB). Biochemistry. 1996 Feb 6;35(5):1342-51. | ||||
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