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 T89918 Target Info
Target Name Glycinamide ribonucleotide formyltransferase (GART)
Synonyms Trifunctional purine biosynthetic protein adenosine-3; PRGS; PGFT
Target Type Clinical trial Target
Gene Name GART
Biochemical Class Carbon-nitrogen ligase
UniProt ID
PUR2_HUMAN
Ligand General Information  Top
Ligand Name N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid Ligand Info
Canonical SMILES C1=CC(=CC=C1C(CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChI 1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12?,13-,14+,16+,20-/m1/s1
InChIKey KOLDLUFBEMUZIM-YNPGLMGXSA-N
PubChem Compound ID 131704252
Drug Binding Sites of Target  Top
PDB ID: 1NJS      human GAR Tfase in complex with hydrolyzed form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid
Method X-ray diffraction Resolution 1.98 Å Mutation No [1]
PDB Sequence
ARVAVLISGT
10
GSNLQALIDS
20
TREPNSSAQI
30
DIVISNKAAV
40
AGLDKAERAG
50

IPTRVINHKL
60
YKNRVEFDSA
70
IDLVLEEFSI
80
DIVCLAGFMR
90
ILSGPFVQKW
100

NGKMLNIHPS
110
LLPSFKGSNA
120
HEQALETGVT
130
VTGCTVHFVA
140
EDVDAGQIIL
150

QEAVPVKRGD
160
TVATLSERVK
170
LAEHKIFPAA
180
LQLVASGTVQ
190
LGENGKICWV
200
Residue
Distance (Å)
ARG64
2.669
LEU85
3.681
PHE88
3.747
MET89
2.894
ARG90
2.791
ILE91
2.816
LEU92
2.867
VAL97
3.638
ASN106
3.219
ILE107
4.056
HIS108
2.689
Residue
Distance (Å)
PRO109
3.414
GLY117
3.019
SER118
3.511
HIS137
3.974
VAL139
3.514
ALA140
2.865
GLU141
3.143
ASP142
3.851
VAL143
3.533
ASP144
2.548
ALA145
4.754
PDB ID: 1RBQ      Human GAR Tfase complex structure with 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid
Method X-ray diffraction Resolution 2.10 Å Mutation No [2]
PDB Sequence
ARVAVLISGT
10
GSNLQALIDS
20
TREPNSSAQI
30
DIVISNKAAV
40
AGLDKAERAG
50

IPTRVINHKL
60
YKNRVEFDSA
70
IDLVLEEFSI
80
DIVCLAGFMR
90
ILSGPFVQKW
100

NGKMLNIHPS
110
LLPSFKGSNA
120
HEQALETGVT
130
VTGCTVHFVA
140
EDVDAGQIIL
150

QEAVPVKRGD
160
TVATLSERVK
170
LAEHKIFPAA
180
LQLVASGTVQ
190
LGENGKICWV
200
Residue
Distance (Å)
ARG64
2.718
LEU85
3.588
PHE88
3.943
MET89
2.940
ARG90
2.829
ILE91
2.815
LEU92
2.837
VAL97
3.752
ASN106
3.106
ILE107
4.119
HIS108
2.693
Residue
Distance (Å)
PRO109
3.264
GLY117
3.129
SER118
3.487
HIS137
3.991
VAL139
3.660
ALA140
2.807
GLU141
3.012
ASP142
3.682
VAL143
3.380
ASP144
2.544
ALA145
4.703
PDB ID: 1RBY      Human GAR Tfase complex structure with 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid and substrate beta-GAR
Method X-ray diffraction Resolution 2.10 Å Mutation No [3]
PDB Sequence
ARVAVLISGT
10
GSNLQALIDS
20
TREPNSSAQI
30
DIVISNKAAV
40
AGLDKAERAG
50

IPTRVINHKL
60
YKNRVEFDSA
70
IDLVLEEFSI
80
DIVCLAGFMR
90
ILSGPFVQKW
100

NGKMLNIHPS
110
LLPSFKGSNA
120
HEQALETGVT
130
VTGCTVHFVA
140
EDVDAGQIIL
150

QEAVPVKRGD
160
TVATLSERVK
170
LAEHKIFPAA
180
LQLVASGTVQ
190
LGENGKICWV
200
Residue
Distance (Å)
ARG64
2.713
LEU85
3.644
PHE88
3.891
MET89
2.981
ARG90
2.864
ILE91
2.828
LEU92
2.770
SER93
4.997
VAL97
3.639
ASN106
3.205
ILE107
4.111
HIS108
2.674
Residue
Distance (Å)
PRO109
3.319
GLY117
3.000
SER118
3.449
HIS137
4.029
VAL139
3.514
ALA140
2.750
GLU141
2.992
ASP142
3.661
VAL143
3.312
ASP144
2.494
ALA145
4.703
References  Top
REF 1 Rational design, synthesis, evaluation, and crystal structure of a potent inhibitor of human GAR Tfase: 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,... Biochemistry. 2003 May 27;42(20):6043-56.
REF 2 Human GAR Tfase complex structure with polyglutamated
REF 3 Human GAR Tfase complex structure

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