4ELG
Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0004146 | molecular_function | dihydrofolate reductase activity |
| A | 0005829 | cellular_component | cytosol |
| 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 | 0046872 | molecular_function | metal ion binding |
| A | 0050661 | molecular_function | NADP binding |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0004146 | molecular_function | dihydrofolate reductase activity |
| B | 0005829 | cellular_component | cytosol |
| B | 0006730 | biological_process | one-carbon metabolic process |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0046452 | biological_process | dihydrofolate metabolic process |
| B | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| B | 0046655 | biological_process | folic acid metabolic process |
| B | 0046872 | molecular_function | metal ion binding |
| B | 0050661 | molecular_function | NADP binding |
| C | 0000166 | molecular_function | nucleotide binding |
| C | 0004146 | molecular_function | dihydrofolate reductase activity |
| C | 0005829 | cellular_component | cytosol |
| C | 0006730 | biological_process | one-carbon metabolic process |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0046452 | biological_process | dihydrofolate metabolic process |
| C | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| C | 0046655 | biological_process | folic acid metabolic process |
| C | 0046872 | molecular_function | metal ion binding |
| C | 0050661 | molecular_function | NADP binding |
| D | 0000166 | molecular_function | nucleotide binding |
| D | 0004146 | molecular_function | dihydrofolate reductase activity |
| D | 0005829 | cellular_component | cytosol |
| D | 0006730 | biological_process | one-carbon metabolic process |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0046452 | biological_process | dihydrofolate metabolic process |
| D | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| D | 0046655 | biological_process | folic acid metabolic process |
| D | 0046872 | molecular_function | metal ion binding |
| D | 0050661 | molecular_function | NADP binding |
| E | 0000166 | molecular_function | nucleotide binding |
| E | 0004146 | molecular_function | dihydrofolate reductase activity |
| E | 0005829 | cellular_component | cytosol |
| E | 0006730 | biological_process | one-carbon metabolic process |
| E | 0016491 | molecular_function | oxidoreductase activity |
| E | 0046452 | biological_process | dihydrofolate metabolic process |
| E | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| E | 0046655 | biological_process | folic acid metabolic process |
| E | 0046872 | molecular_function | metal ion binding |
| E | 0050661 | molecular_function | NADP binding |
| F | 0000166 | molecular_function | nucleotide binding |
| F | 0004146 | molecular_function | dihydrofolate reductase activity |
| F | 0005829 | cellular_component | cytosol |
| F | 0006730 | biological_process | one-carbon metabolic process |
| F | 0016491 | molecular_function | oxidoreductase activity |
| F | 0046452 | biological_process | dihydrofolate metabolic process |
| F | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| F | 0046655 | biological_process | folic acid metabolic process |
| F | 0046872 | molecular_function | metal ion binding |
| F | 0050661 | molecular_function | NADP binding |
| G | 0000166 | molecular_function | nucleotide binding |
| G | 0004146 | molecular_function | dihydrofolate reductase activity |
| G | 0005829 | cellular_component | cytosol |
| G | 0006730 | biological_process | one-carbon metabolic process |
| G | 0016491 | molecular_function | oxidoreductase activity |
| G | 0046452 | biological_process | dihydrofolate metabolic process |
| G | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| G | 0046655 | biological_process | folic acid metabolic process |
| G | 0046872 | molecular_function | metal ion binding |
| G | 0050661 | molecular_function | NADP binding |
| H | 0000166 | molecular_function | nucleotide binding |
| H | 0004146 | molecular_function | dihydrofolate reductase activity |
| H | 0005829 | cellular_component | cytosol |
| H | 0006730 | biological_process | one-carbon metabolic process |
| H | 0016491 | molecular_function | oxidoreductase activity |
| H | 0046452 | biological_process | dihydrofolate metabolic process |
| H | 0046654 | biological_process | tetrahydrofolate biosynthetic process |
| H | 0046655 | biological_process | folic acid metabolic process |
| H | 0046872 | molecular_function | metal ion binding |
| H | 0050661 | molecular_function | NADP binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE 52J A 201 |
| Chain | Residue |
| A | MET6 |
| A | LYS33 |
| A | ARG53 |
| A | LEU55 |
| A | PRO56 |
| A | ARG58 |
| A | PHE96 |
| A | TYR102 |
| A | HOH396 |
| A | VAL7 |
| A | ALA8 |
| A | ASN20 |
| A | LEU21 |
| A | GLU28 |
| A | LEU29 |
| A | GLN30 |
| A | VAL32 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA A 202 |
| Chain | Residue |
| A | TYR108 |
| A | ASP110 |
| A | HOH441 |
| A | HOH464 |
| A | HOH475 |
| E | GLU147 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL A 203 |
| Chain | Residue |
| A | GLY44 |
| A | ASN47 |
| A | GLY98 |
| A | HOH366 |
| site_id | AC4 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE 52J B 201 |
| Chain | Residue |
| B | MET6 |
| B | VAL7 |
| B | ALA8 |
| B | ASN20 |
| B | LEU21 |
| B | GLU28 |
| B | LEU29 |
| B | GLN30 |
| B | VAL32 |
| B | LYS33 |
| B | ILE51 |
| B | LEU55 |
| B | PRO56 |
| B | ARG58 |
| B | PHE96 |
| B | TYR102 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA B 202 |
| Chain | Residue |
| B | TYR108 |
| B | ASP110 |
| B | HOH302 |
| B | HOH321 |
| B | HOH436 |
| H | GLU147 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL B 203 |
| Chain | Residue |
| B | GLY44 |
| B | ASN47 |
| B | GLY98 |
| site_id | AC7 |
| Number of Residues | 17 |
| Details | BINDING SITE FOR RESIDUE 52I B 204 |
| Chain | Residue |
| B | MET6 |
| B | VAL7 |
| B | ALA8 |
| B | ILE15 |
| B | ASN20 |
| B | LEU21 |
| B | GLU28 |
| B | LEU29 |
| B | GLN30 |
| B | VAL32 |
| B | LYS33 |
| B | ASN47 |
| B | ALA50 |
| B | ILE51 |
| B | PHE96 |
| B | TYR102 |
| B | HOH366 |
| site_id | AC8 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 52J C 201 |
| Chain | Residue |
| C | MET6 |
| C | VAL7 |
| C | ALA8 |
| C | ASN19 |
| C | LEU21 |
| C | GLU28 |
| C | LEU29 |
| C | GLN30 |
| C | VAL32 |
| C | LEU55 |
| C | PRO56 |
| C | ARG58 |
| C | PHE96 |
| C | TYR102 |
| C | THR115 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA C 202 |
| Chain | Residue |
| A | GLU147 |
| C | TYR108 |
| C | ASP110 |
| C | HOH301 |
| C | HOH308 |
| C | HOH445 |
| site_id | BC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL C 203 |
| Chain | Residue |
| C | GLY44 |
| C | ASN47 |
| C | GLY98 |
| site_id | BC2 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 52J D 201 |
| Chain | Residue |
| D | LEU29 |
| D | GLN30 |
| D | VAL32 |
| D | LYS33 |
| D | ILE51 |
| D | LEU55 |
| D | ARG58 |
| D | PHE96 |
| D | TYR102 |
| D | MET6 |
| D | VAL7 |
| D | ALA8 |
| D | ASN19 |
| D | LEU21 |
| D | GLU28 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA D 202 |
| Chain | Residue |
| C | GLU147 |
| D | TYR108 |
| D | ASP110 |
| D | HOH306 |
| D | HOH384 |
| D | HOH405 |
| site_id | BC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL D 203 |
| Chain | Residue |
| D | GLY44 |
| D | ASN47 |
| D | GLY98 |
| D | HOH333 |
| site_id | BC5 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 52J E 201 |
| Chain | Residue |
| E | MET6 |
| E | VAL7 |
| E | ALA8 |
| E | ASN20 |
| E | LEU21 |
| E | GLU28 |
| E | LEU29 |
| E | VAL32 |
| E | ARG53 |
| E | LEU55 |
| E | PRO56 |
| E | PHE96 |
| E | TYR102 |
| site_id | BC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA E 202 |
| Chain | Residue |
| D | GLU147 |
| E | TYR108 |
| E | ASP110 |
| E | HOH301 |
| E | HOH317 |
| E | HOH422 |
| site_id | BC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL E 203 |
| Chain | Residue |
| E | GLY44 |
| E | ASN47 |
| E | GLY98 |
| E | HOH353 |
| site_id | BC8 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE 52J F 201 |
| Chain | Residue |
| F | MET6 |
| F | VAL7 |
| F | ALA8 |
| F | LEU21 |
| F | GLU28 |
| F | LEU29 |
| F | VAL32 |
| F | LYS33 |
| F | ILE51 |
| F | ARG53 |
| F | LEU55 |
| F | PRO56 |
| F | ARG58 |
| F | PHE96 |
| F | TYR102 |
| F | THR115 |
| site_id | BC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA F 202 |
| Chain | Residue |
| F | TYR108 |
| F | ASP110 |
| F | HOH313 |
| F | HOH410 |
| F | HOH441 |
| G | GLU147 |
| site_id | CC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE CL F 203 |
| Chain | Residue |
| F | GLY44 |
| F | LYS46 |
| F | ASN47 |
| F | GLY98 |
| F | HOH331 |
| site_id | CC2 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 52J G 201 |
| Chain | Residue |
| G | MET6 |
| G | VAL7 |
| G | ALA8 |
| G | LEU21 |
| G | GLU28 |
| G | LEU29 |
| G | VAL32 |
| G | LYS33 |
| G | LEU55 |
| G | PRO56 |
| G | ARG58 |
| G | PHE96 |
| G | TYR102 |
| site_id | CC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA G 202 |
| Chain | Residue |
| F | GLU147 |
| G | TYR108 |
| G | ASP110 |
| G | HOH306 |
| G | HOH427 |
| G | HOH436 |
| site_id | CC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL G 203 |
| Chain | Residue |
| G | GLY44 |
| G | ASN47 |
| G | GLY98 |
| site_id | CC5 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 52I G 204 |
| Chain | Residue |
| G | MET6 |
| G | VAL7 |
| G | ALA8 |
| G | LEU21 |
| G | GLU28 |
| G | LEU29 |
| G | VAL32 |
| G | LYS33 |
| G | ARG53 |
| G | LEU55 |
| G | PHE96 |
| G | TYR102 |
| G | HOH438 |
| site_id | CC6 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 52J H 201 |
| Chain | Residue |
| H | MET6 |
| H | VAL7 |
| H | ALA8 |
| H | ASN20 |
| H | LEU21 |
| H | GLU28 |
| H | LEU29 |
| H | VAL32 |
| H | LEU55 |
| H | PRO56 |
| H | ARG58 |
| H | PHE96 |
| H | TYR102 |
| site_id | CC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL H 202 |
| Chain | Residue |
| H | LYS46 |
| H | ASN47 |
| H | GLY98 |
| H | HOH401 |
| site_id | CC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE CA H 203 |
| Chain | Residue |
| B | GLU147 |
| B | HOH385 |
| H | TYR108 |
| H | ASP110 |
| H | HOH399 |
| H | HOH418 |
Functional Information from PROSITE/UniProt
| site_id | PS00075 |
| Number of Residues | 23 |
| Details | DHFR_1 Dihydrofolate reductase (DHFR) domain signature. VIGkdnnLPWrlps.ElqyVkktT |
| Chain | Residue | Details |
| A | VAL14-THR36 |
