Target Binding Site Detail
Target General Information | Top | ||||
---|---|---|---|---|---|
Target ID | T02702 | Target Info | |||
Target Name | Bacterial Dihydrofolate reductase (Bact DHFR) | ||||
Synonyms | Bact Dihydrofolate reductase | ||||
Target Type | Clinical trial Target | ||||
Gene Name | Bact DHFR | ||||
UniProt ID |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
Ligand Name | (6s)-5,6,7,8-Tetrahydrofolate | Ligand Info | |||
Canonical SMILES | C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O | ||||
InChI | 1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1 | ||||
InChIKey | MSTNYGQPCMXVAQ-RYUDHWBXSA-N | ||||
PubChem Compound ID | 135398650 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 6MR9 E. coli DHFR complex with a reaction intermediate | ||||||
Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
PDB Sequence |
MISLIAALAV
10 DRVIGMMPWN23 LPADLAWFKR33 NTLNKPVIMG43 RHTWESIGRP53 LPGRKNIILS 63 SQPGTDDRVT73 WVKSVDEAIA83 ACGDVPEIMV93 IGGGRVYEQF103 LPKAQKLYLT 113 HIDAEVEGDT123 HFPDYEPDDW133 ESVFSEFHDA143 DAQNSHSYCF153 EILERRHHH |
|||||
|
ILE5
2.323
ALA6
2.617
ALA7
2.679
GLY15
3.849
MET16
2.954
MET20
3.658
TRP22
4.194
ASP27
1.776
LEU28
2.168
ALA29
4.667
TRP30
2.563
PHE31
2.583
LYS32
2.744
|
|||||
PDB ID: 6MT8 E. coli DHFR complex modeled with two ligand states | ||||||
Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
PDB Sequence |
MISLIAALAV
10 DRVIGMMPWN23 LPADLAWFKR33 NTLNKPVIMG43 RHTWESIGRP53 LPGRKNIILS 63 SQPGTDDRVT73 WVKSVDEAIA83 ACGDVPEIMV93 IGGGRVYEQF103 LPKAQKLYLT 113 HIDAEVEGDT123 HFPDYEPDDW133 ESVFSEFHDA143 DAQNSHSYCF153 EILERRHHH |
|||||
|
ILE5
2.328
ALA6
2.208
ALA7
2.729
ILE14
4.629
GLY15
3.815
MET16
3.547
MET20
3.266
TRP22
4.093
ASP27
1.828
LEU28
2.068
ALA29
4.432
TRP30
2.563
PHE31
2.603
|
|||||
PDB ID: 6MTH E. coli DHFR complex modeled with three ligand states | ||||||
Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
PDB Sequence |
MISLIAALAV
10 DRVIGMMPWN23 LPADLAWFKR33 NTLNKPVIMG43 RHTWESIGRP53 LPGRKNIILS 63 SQPGTDDRVT73 WVKSVDEAIA83 ACGDVPEIMV93 IGGGRVYEQF103 LPKAQKLYLT 113 HIDAEVEGDT123 HFPDYEPDDW133 ESVFSEFHDA143 DAQNSHSYCF153 EILERRHHH |
|||||
|
ILE5
2.323
ALA6
2.208
ALA7
2.679
ILE14
4.629
GLY15
3.815
MET16
2.954
MET20
3.266
TRP22
4.093
ASP27
1.776
LEU28
2.068
ALA29
4.432
TRP30
2.563
PHE31
2.583
LYS32
2.542
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Time-resolved x-ray crystallography capture of a slow reaction tetrahydrofolate intermediate. Struct Dyn. 2019 Mar 1;6(2):024701. |
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