1E26
Design, Synthesis and X-ray Crystal Structure of a Potent Dual Inhibitor of Thymidylate Synthase and Dihydrofolate Reductase as an Antitumor Agent.
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004146 | molecular_function | dihydrofolate reductase activity |
| A | 0005739 | cellular_component | mitochondrion |
| A | 0006730 | biological_process | one-carbon metabolic process |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0046452 | biological_process | dihydrofolate metabolic process |
| A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| A | 0046655 | biological_process | folic acid metabolic process |
| A | 0050661 | molecular_function | NADP binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE NAP A 207 |
| Chain | Residue |
| A | VAL11 |
| A | THR61 |
| A | ILE80 |
| A | THR81 |
| A | ARG82 |
| A | ASN83 |
| A | LYS96 |
| A | ILE123 |
| A | GLY124 |
| A | GLY125 |
| A | ALA126 |
| A | ALA12 |
| A | GLN127 |
| A | LEU128 |
| A | TYR129 |
| A | GPB208 |
| A | ILE19 |
| A | ASN23 |
| A | SER24 |
| A | LEU25 |
| A | GLY58 |
| A | ARG59 |
| A | LYS60 |
| site_id | AC2 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE GPB A 208 |
| Chain | Residue |
| A | ILE10 |
| A | VAL11 |
| A | ALA12 |
| A | LEU25 |
| A | GLU32 |
| A | ILE33 |
| A | PHE36 |
| A | LYS37 |
| A | PHE69 |
| A | ARG75 |
| A | ILE123 |
| A | THR144 |
| A | NAP207 |
| A | HOH2101 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGrsnsLPWklkk.EisyFkrvT |
| Chain | Residue | Details |
| A | GLY18-THR40 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 198 |
| Details | Domain: {"description":"DHFR","evidences":[{"source":"PROSITE-ProRule","id":"PRU00660","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 18 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10194348","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"10736154","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12037296","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"12198294","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17019704","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 6 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"10194348","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1dhf |
| Chain | Residue | Details |
| A | LEU25 | |
| A | GLU32 |
