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 | Flavin-Adenine Dinucleotide | Ligand Info | |||
| Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O | ||||
| InChI | 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 | ||||
| InChIKey | VWWQXMAJTJZDQX-UYBVJOGSSA-N | ||||
| PubChem Compound ID | 643975 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1MBB OXIDOREDUCTASE | ||||||
| Method | X-ray diffraction | Resolution | 2.30 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
|
|||||
|
|
THR10
4.007
LEU44
3.453
ILE45
2.831
LEU46
3.393
GLY47
2.890
GLU48
3.163
GLY49
2.806
SER50
2.530
ASN51
2.903
VAL52
3.488
ASN65
3.036
ALA85
4.530
ILE110
3.400
PRO111
2.890
GLY112
3.436
CYS113
2.944
GLY115
4.962
SER116
2.639
SER117
4.101
ILE119
3.310
GLN120
2.430
|
|||||
| PDB ID: 2Q85 Crystal Structure of E. Coli Mur B bound to a Naphthyl Tetronic Acid inihibitor | ||||||
| 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
|
|||||
|
|
THR10
3.937
LEU44
3.836
ILE45
2.712
LEU46
3.239
GLY47
2.848
GLU48
2.915
GLY49
2.763
SER50
2.573
ASN51
2.888
VAL52
3.299
ASN65
3.087
ALA85
4.566
ILE110
3.674
PRO111
2.693
GLY112
3.310
CYS113
2.895
GLY115
4.602
SER116
3.136
SER117
4.098
ILE119
3.226
|
|||||
| PDB ID: 1MBT OXIDOREDUCTASE | ||||||
| Method | X-ray diffraction | Resolution | 3.00 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
|
|||||
|
|
THR10
4.264
LEU44
4.172
ILE45
2.674
LEU46
3.517
GLY47
3.046
GLU48
2.992
GLY49
3.087
SER50
2.691
ASN51
2.943
VAL52
3.700
ASN65
3.209
ALA85
4.204
ILE110
3.654
PRO111
2.850
GLY112
2.913
CYS113
2.819
GLY115
4.451
SER116
2.682
SER117
4.173
ILE119
3.239
|
|||||
| 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 | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:10 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:65 or .A:85 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:159 or .A:171 or .A:172 or .A:173 or .A:214 or .A:218 or .A:219 or .A:221 or .A:226 or .A:227 or .A:228 or .A:325 or .A:327 or .A:334; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| PDB ID: 2MBR MURB WILD TYPE, COMPLEX WITH ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:10 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:52 or .A:65 or .A:85 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:116 or .A:117 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:124 or .A:159 or .A:171 or .A:172 or .A:173 or .A:174 or .A:214 or .A:218 or .A:219 or .A:221 or .A:226 or .A:227 or .A:228 or .A:325 or .A:327 or .A:334; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR10
3.966
LEU44
3.404
ILE45
2.614
LEU46
3.487
GLY47
2.717
GLU48
2.909
GLY49
2.708
SER50
2.552
ASN51
2.830
VAL52
3.646
ASN65
3.002
ALA85
4.281
ILE110
3.554
PRO111
2.897
GLY112
3.305
CYS113
2.859
GLY115
4.481
SER116
2.584
SER117
4.083
ILE119
3.211
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | (E)-enolbutyryl-UDP-N-acetylglucosamine as a mechanistic probe of UDP-N-acetylenolpyruvylglucosamine reductase (MurB). Biochemistry. 1996 Feb 6;35(5):1342-51. | ||||
| REF 2 | Crystal Structure of E. Coli Mur B bound to a Naphthyl Tetronic Acid inihibitor | ||||
| REF 3 | The structure of the substrate-free form of MurB, an essential enzyme for the synthesis of bacterial cell walls. Structure. 1996 Jan 15;4(1):47-54. | ||||
| REF 4 | 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. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.