2C2T
Human Dihydrofolate Reductase Complexed With NADPH and 2,4-Diamino-5-((7,8-dicarbaundecaboran-7-yl)methyl)-6-methylpyrimidine, a novel boron containing, nonclassical Antifolate
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0000900 | molecular_function | mRNA regulatory element binding translation repressor activity |
A | 0003723 | molecular_function | RNA binding |
A | 0003729 | molecular_function | mRNA binding |
A | 0004146 | molecular_function | dihydrofolate reductase activity |
A | 0005542 | molecular_function | folic acid binding |
A | 0005737 | cellular_component | cytoplasm |
A | 0005739 | cellular_component | mitochondrion |
A | 0005829 | cellular_component | cytosol |
A | 0006729 | biological_process | tetrahydrobiopterin biosynthetic process |
A | 0006730 | biological_process | one-carbon metabolic process |
A | 0008144 | molecular_function | obsolete drug binding |
A | 0016491 | molecular_function | oxidoreductase activity |
A | 0017148 | biological_process | negative regulation of translation |
A | 0031103 | biological_process | axon regeneration |
A | 0031427 | biological_process | response to methotrexate |
A | 0046452 | biological_process | dihydrofolate metabolic process |
A | 0046653 | biological_process | tetrahydrofolate metabolic process |
A | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
A | 0046655 | biological_process | folic acid metabolic process |
A | 0050661 | molecular_function | NADP binding |
A | 0051000 | biological_process | positive regulation of nitric-oxide synthase activity |
A | 0070402 | molecular_function | NADPH binding |
A | 1990825 | molecular_function | sequence-specific mRNA binding |
A | 2000121 | biological_process | regulation of removal of superoxide radicals |
B | 0000900 | molecular_function | mRNA regulatory element binding translation repressor activity |
B | 0003723 | molecular_function | RNA binding |
B | 0003729 | molecular_function | mRNA binding |
B | 0004146 | molecular_function | dihydrofolate reductase activity |
B | 0005542 | molecular_function | folic acid binding |
B | 0005737 | cellular_component | cytoplasm |
B | 0005739 | cellular_component | mitochondrion |
B | 0005829 | cellular_component | cytosol |
B | 0006729 | biological_process | tetrahydrobiopterin biosynthetic process |
B | 0006730 | biological_process | one-carbon metabolic process |
B | 0008144 | molecular_function | obsolete drug binding |
B | 0016491 | molecular_function | oxidoreductase activity |
B | 0017148 | biological_process | negative regulation of translation |
B | 0031103 | biological_process | axon regeneration |
B | 0031427 | biological_process | response to methotrexate |
B | 0046452 | biological_process | dihydrofolate metabolic process |
B | 0046653 | biological_process | tetrahydrofolate metabolic process |
B | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
B | 0046655 | biological_process | folic acid metabolic process |
B | 0050661 | molecular_function | NADP binding |
B | 0051000 | biological_process | positive regulation of nitric-oxide synthase activity |
B | 0070402 | molecular_function | NADPH binding |
B | 1990825 | molecular_function | sequence-specific mRNA binding |
B | 2000121 | biological_process | regulation of removal of superoxide radicals |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 37 |
Details | BINDING SITE FOR RESIDUE NDP A1187 |
Chain | Residue |
A | VAL8 |
A | LYS55 |
A | THR56 |
A | LEU75 |
A | SER76 |
A | ARG77 |
A | GLU78 |
A | ARG91 |
A | VAL115 |
A | GLY117 |
A | SER118 |
A | ALA9 |
A | SER119 |
A | VAL120 |
A | TYR121 |
A | GLU123 |
A | THR146 |
A | 39B1188 |
A | 39B1189 |
A | HOH2204 |
A | HOH2223 |
A | HOH2289 |
A | ILE16 |
A | HOH2290 |
A | HOH2291 |
A | HOH2292 |
A | HOH2293 |
A | HOH2294 |
A | HOH2295 |
A | HOH2296 |
A | HOH2297 |
A | GLY17 |
A | GLY20 |
A | ASP21 |
A | LEU22 |
A | GLY53 |
A | LYS54 |
site_id | AC2 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE 39B A1188 |
Chain | Residue |
A | ILE7 |
A | VAL8 |
A | LEU22 |
A | GLU30 |
A | PHE34 |
A | VAL115 |
A | TYR121 |
A | NDP1187 |
site_id | AC3 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE 39E A1189 |
Chain | Residue |
A | ILE7 |
A | VAL8 |
A | LEU22 |
A | GLU30 |
A | PHE34 |
A | VAL115 |
A | TYR121 |
A | NDP1187 |
site_id | AC4 |
Number of Residues | 33 |
Details | BINDING SITE FOR RESIDUE NDP B1187 |
Chain | Residue |
B | VAL8 |
B | ALA9 |
B | ILE16 |
B | GLY17 |
B | GLY20 |
B | ASP21 |
B | LEU22 |
B | GLY53 |
B | LYS54 |
B | LYS55 |
B | THR56 |
B | LEU75 |
B | SER76 |
B | ARG77 |
B | GLU78 |
B | ARG91 |
B | VAL115 |
B | GLY117 |
B | SER118 |
B | SER119 |
B | VAL120 |
B | TYR121 |
B | GLU123 |
B | THR146 |
B | 39B1188 |
B | 39B1189 |
B | HOH2130 |
B | HOH2203 |
B | HOH2209 |
B | HOH2231 |
B | HOH2305 |
B | HOH2306 |
B | HOH2308 |
site_id | AC5 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE 39B B1188 |
Chain | Residue |
B | ILE7 |
B | VAL8 |
B | GLU30 |
B | PHE34 |
B | VAL115 |
B | TYR121 |
B | NDP1187 |
site_id | AC6 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE 39E B1189 |
Chain | Residue |
B | NDP1187 |
B | ILE7 |
B | VAL8 |
B | GLU30 |
B | PHE34 |
B | VAL115 |
B | TYR121 |
site_id | AC7 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE GOL B1190 |
Chain | Residue |
B | LEU166 |
B | ASP168 |
B | VAL169 |
B | HOH2268 |
B | HOH2275 |
B | HOH2309 |
B | HOH2310 |
Functional Information from PROSITE/UniProt
site_id | PS00075 |
Number of Residues | 24 |
Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. GIGkngdLPWpplrnEfryFqrmT |
Chain | Residue | Details |
A | GLY15-THR38 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 10 |
Details | BINDING: BINDING => ECO:0000269|PubMed:15039552, ECO:0000269|PubMed:16222560, ECO:0000269|PubMed:19478082 |
Chain | Residue | Details |
A | VAL10 | |
B | GLY117 | |
A | ILE16 | |
A | LYS55 | |
A | ARG77 | |
A | GLY117 | |
B | VAL10 | |
B | ILE16 | |
B | LYS55 | |
B | ARG77 |
site_id | SWS_FT_FI2 |
Number of Residues | 6 |
Details | BINDING: BINDING => ECO:0000305|PubMed:2248959 |
Chain | Residue | Details |
A | PHE31 | |
A | ARG65 | |
A | ILE71 | |
B | PHE31 | |
B | ARG65 | |
B | ILE71 |
Catalytic Information from CSA
site_id | CSA1 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
A | LEU22 | |
A | GLU30 |
site_id | CSA2 |
Number of Residues | 2 |
Details | Annotated By Reference To The Literature 1dhf |
Chain | Residue | Details |
B | LEU22 | |
B | GLU30 |
site_id | MCSA1 |
Number of Residues | 2 |
Details | M-CSA 490 |
Chain | Residue | Details |
A | PRO23 | electrostatic stabiliser |
A | PHE31 | electrostatic stabiliser |
site_id | MCSA2 |
Number of Residues | 2 |
Details | M-CSA 490 |
Chain | Residue | Details |
B | PRO23 | electrostatic stabiliser |
B | PHE31 | electrostatic stabiliser |