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 Levoleucovorin Ligand Info
Canonical SMILES C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
InChI 1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1
InChIKey VVIAGPKUTFNRDU-STQMWFEESA-N
PubChem Compound ID 135398559
Drug Binding Sites of Target  Top
PDB ID: 1JOM      THE CRYSTAL STRUCTURE OF THE BINARY COMPLEX BETWEEN FOLINIC ACID (LEUCOVORIN) AND E. COLI DIHYDROFOLATE REDUCTASE
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
MISLIAALAV
10
DRVIGMENAM
20
PWNLPADLAW
30
FKRNTLDKPV
40
IMGRHTWESI
50

GRPLPGRKNI
60
ILSSQPGTDD
70
RVTWVKSVDE
80
AIAACGDVPE
90
IMVIGGGRVY
100

EQFLPKAQKL
110
YLTHIDAEVE
120
GDTHFPDYEP
130
DDWESVFSEF
140
HDADAQNSHS
150

YCFEILERR
Residue
Distance (Å)
ILE5
3.210
ALA6
3.538
ALA7
3.551
GLY15
3.524
MET16
4.487
GLU17
3.514
MET20
4.925
TRP22
4.818
ASP27
2.586
LEU28
3.823
TRP30
4.037
Residue
Distance (Å)
PHE31
3.361
LYS32
3.727
THR35
4.955
ILE50
3.878
LEU54
3.987
PRO55
4.076
ARG57
2.873
ILE94
3.407
TYR100
3.358
THR113
3.548
PDB ID: 1JOL      THE CRYSTAL STRUCTURE OF THE BINARY COMPLEX BETWEEN FOLINIC ACID (LEUCOVORIN) AND E. COLI DIHYDROFOLATE REDUCTASE
Method X-ray diffraction Resolution 1.96 Å Mutation No [1]
PDB Sequence
MISLIAALAV
10
DRVIGMENAM
20
PWNLPADLAW
30
FKRNTLDKPV
40
IMGRHTWESI
50

GRPLPGRKNI
60
ILSSQPGTDD
70
RVTWVKSVDE
80
AIAACGDVPE
90
IMVIGGGRVY
100

EQFLPKAQKL
110
YLTHIDAEVE
120
GDTHFPDYEP
130
DDWESVFSEF
140
HDADAQNSHS
150

YCFEILERR
Residue
Distance (Å)
ILE5
3.197
ALA6
3.576
ALA7
3.508
MET20
4.886
TRP22
4.821
ASP27
2.608
LEU28
3.615
ALA29
4.917
TRP30
3.962
PHE31
3.450
LYS32
3.536
Residue
Distance (Å)
THR35
4.980
THR46
4.601
ILE50
3.877
ARG52
3.302
LEU54
3.960
PRO55
4.078
ARG57
2.628
ILE94
3.028
TYR100
3.309
THR113
3.764
References  Top
REF 1 Crystal structures of Escherichia coli dihydrofolate reductase complexed with 5-formyltetrahydrofolate (folinic acid) in two space groups: evidence for enolization of pteridine O4. Biochemistry. 1996 Jun 4;35(22):7012-20.

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