Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1C(CCCC2=C(N=C(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O | ||||
| InChI | 1S/C42H54F3N9O20/c43-42(44,45)41(73,74)21(3-1-2-20-32(46)53-40(47)54-34(20)62)18-4-6-19(7-5-18)33(61)52-26(39(71)72)11-16-30(58)50-24(37(67)68)9-14-28(56)48-22(35(63)64)8-13-27(55)49-23(36(65)66)10-15-29(57)51-25(38(69)70)12-17-31(59)60/h4-7,21-26,73-74H,1-3,8-17H2,(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,61)(H,59,60)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H5,46,47,53,54,62)/t21-,22+,23+,24+,25+,26-/m0/s1 | ||||
| InChIKey | IWEGOVKIJZGOSL-QHSXUUMZSA-N | ||||
| PubChem Compound ID | 137349659 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1RC0 Human GAR Tfase complex structure with polyglutamated 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
ARVAVLISGT
10 GSNLQALIDS20 TREPNSSAQI30 DIVISNKAAV40 AGLDKAERAG50 IPTRVINHKL 60 YKNRVEFDSA70 IDLVLEEFSI80 DIVCLAGFMR90 ILSGPFVQKW100 NGKMLNIHPS 110 LLPSFKGSNA120 HEQALETGVT130 VTGCTVHFVA140 EDVDAGQIIL150 QEAVPVKRGD 160 TVATLSERVK170 LAEHKIFPAA180 LQLVASGTVQ190 LGENGKICWV200 |
|||||
|
|
ARG64
3.044
LEU85
3.732
PHE88
3.981
MET89
3.066
ARG90
2.912
ILE91
3.098
LEU92
2.949
VAL97
3.776
ASN106
3.197
ILE107
4.001
HIS108
2.780
|
|||||
| PDB ID: 1RBZ Human GAR Tfase complex structure with polyglutamated 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 GSNLQALIDS20 TREPNSSAQI30 DIVISNKAAV40 AGLDKAERAG50 IPTRVINHKL 60 YKNRVEFDSA70 IDLVLEEFSI80 DIVCLAGFMR90 ILSGPFVQKW100 NGKMLNIHPS 110 LLPSFKGSNA120 HEQALETGVT130 VTGCTVHFVA140 EDVDAGQIIL150 QEAVPVKRGD 160 TVATLSERVK170 LAEHKIFPAA180 LQLVASGTVQ190 LGENGKICWV200 |
|||||
|
|
GLY9
4.202
THR10
2.829
GLY11
3.555
SER12
2.734
ASN13
4.207
LYS37
3.208
ARG64
2.552
LEU85
3.699
ALA86
4.054
GLY87
3.385
PHE88
3.846
MET89
3.013
ARG90
2.850
ILE91
2.864
LEU92
2.871
VAL97
3.675
ASN106
3.316
|
|||||
| PDB ID: 1RBM Human GAR Tfase complex structure with polyglutamated 10-(trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
ARVAVLISGT
10 GSNLQALIDS20 TREPNSSAQI30 DIVISNKAAV40 AGLDKAERAG50 IPTRVINHKL 60 YKNRVEFDSA70 IDLVLEEFSI80 DIVCLAGFMR90 ILSGPFVQKW100 NGKMLNIHPS 110 LLPSFKGSNA120 HEQALETGVT130 VTGCTVHFVA140 EDVDAGQIIL150 QEAVPVKRGD 160 TVATLSERVK170 LAEHKIFPAA180 LQLVASGTVQ190 LGENGKICWV200 |
|||||
|
|
ARG64
2.556
LEU85
3.696
PHE88
3.831
MET89
3.024
ARG90
2.844
ILE91
2.899
LEU92
2.872
VAL97
3.728
ASN106
3.065
ILE107
4.078
HIS108
2.717
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human GAR Tfase complex structure | ||||
| REF 2 | Human GAR Tfase complex structure | ||||
| REF 3 | Human GAR Tfase complex structure | ||||
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