Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
DYR_ECOLI
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
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
DRVIGMMPWN
23
LPADLAWFKR
33
NTLNKPVIMG
43
RHTWESIGRP
53

LPGRKNIILS
63
SQPGTDDRVT
73
WVKSVDEAIA
83
ACGDVPEIMV
93
IGGGRVYEQF
103

LPKAQKLYLT
113
HIDAEVEGDT
123
HFPDYEPDDW
133
ESVFSEFHDA
143
DAQNSHSYCF
153

EILERRHHH
Residue
Distance (Å)
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
Residue
Distance (Å)
THR35
4.357
THR46
2.763
ILE50
2.846
LEU54
3.056
PRO55
3.211
ARG57
1.797
ILE94
2.301
GLY95
3.762
TYR100
2.546
TYR111
4.658
LEU112
4.843
THR113
2.827
PHE153
4.524
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
DRVIGMMPWN
23
LPADLAWFKR
33
NTLNKPVIMG
43
RHTWESIGRP
53

LPGRKNIILS
63
SQPGTDDRVT
73
WVKSVDEAIA
83
ACGDVPEIMV
93
IGGGRVYEQF
103

LPKAQKLYLT
113
HIDAEVEGDT
123
HFPDYEPDDW
133
ESVFSEFHDA
143
DAQNSHSYCF
153

EILERRHHH
Residue
Distance (Å)
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
Residue
Distance (Å)
LYS32
2.542
THR35
4.289
THR46
3.529
ILE50
1.943
LEU54
3.186
PRO55
3.423
ARG57
1.827
ILE94
2.137
GLY95
3.776
TYR100
2.362
THR113
2.414
PHE153
4.556
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
DRVIGMMPWN
23
LPADLAWFKR
33
NTLNKPVIMG
43
RHTWESIGRP
53

LPGRKNIILS
63
SQPGTDDRVT
73
WVKSVDEAIA
83
ACGDVPEIMV
93
IGGGRVYEQF
103

LPKAQKLYLT
113
HIDAEVEGDT
123
HFPDYEPDDW
133
ESVFSEFHDA
143
DAQNSHSYCF
153

EILERRHHH
Residue
Distance (Å)
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
Residue
Distance (Å)
THR35
4.289
THR46
2.763
ILE50
1.943
LEU54
3.056
PRO55
3.211
ARG57
1.797
ILE94
2.137
GLY95
3.762
TYR100
2.362
TYR111
4.658
LEU112
4.843
THR113
2.414
PHE153
4.524
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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