Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17345 | Target Info | |||
| Target Name | Dihydrofolate reductase (DHFR) | ||||
| Synonyms | DYR; DHFRP1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | DHFR | ||||
| Biochemical Class | CH-NH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Talotrexin | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)NCCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O | ||||
| InChI | 1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1 | ||||
| InChIKey | NYQPLPNEESYGNO-IBGZPJMESA-N | ||||
| PubChem Compound ID | 130731 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1OHJ HUMAN DIHYDROFOLATE REDUCTASE, MONOCLINIC (P21) CRYSTAL FORM | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
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|
|
ILE7
2.747
VAL8
3.676
ALA9
3.729
LEU22
3.886
ARG28
3.875
GLU30
2.598
PHE31
3.140
ARG32
4.417
PHE34
3.296
GLN35
2.590
THR38
4.635
|
|||||
| PDB ID: 1OHK HUMAN DIHYDROFOLATE REDUCTASE, ORTHORHOMBIC (P21 21 21) CRYSTAL FORM | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
VGSLNCIVAV
10 SQNMGIGKNG20 DLPWPPLRNE30 FRYFQRMTTT40 SSVEGKQNLV50 IMGKKTWFSI 60 PEKNRPLKGR70 INLVLSRELK80 EPPQGAHFLS90 RSLDDALKLT100 EQPELANKVD 110 MVWIVGGSSV120 YKEAMNHPGH130 LKLFVTRIMQ140 DFESDTFFPE150 IDLEKYKLLP 160 EYPGVLSDVQ170 EEKGIKYKFE180 VYEKND
|
|||||
|
|
ILE7
2.861
VAL8
3.629
ALA9
3.683
LEU22
3.504
ARG28
2.097
ASN29
4.708
GLU30
2.564
PHE31
2.836
ARG32
2.697
TYR33
4.116
PHE34
3.077
GLN35
3.084
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Comparison of two independent crystal structures of human dihydrofolate reductase ternary complexes reduced with nicotinamide adenine dinucleotide phosphate and the very tight-binding inhibitor PT523. Biochemistry. 1997 Nov 11;36(45):13897-903. | ||||
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