4ELG
Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D, E... (A, B, C, D, E...) | Dihydrofolate reductase | polymer | 166 | 19615.5 | 8 | UniProt (Q81R22) Pfam (PF00186) | Bacillus anthracis (anthrax anthrax bacterium) | |
| 2 | BA, FA, I, L, P... (G, H, A, B, C...) | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one | non-polymer | 500.6 | 8 | Chemie (52J) | |||
| 3 | CA, HA, J, M, Q... (G, H, A, B, C...) | CALCIUM ION | non-polymer | 40.1 | 8 | Chemie (CA) | |||
| 4 | AA, DA, GA, K, N... (F, G, H, A, B...) | CHLORIDE ION | non-polymer | 35.5 | 8 | Chemie (CL) | |||
| 5 | EA, O (G, B) | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2 -en-1-one | non-polymer | 500.6 | 2 | Chemie (52I) | |||
| 6 | IA, JA, KA, LA, MA... (A, B, C, D, E...) | water | water | 18.0 | 1258 | Chemie (HOH) |
Sequence modifications
A, B, C, D, E, F, G, H: 1 - 162 (UniProt: Q81R22)
| PDB | External Database | Details |
|---|---|---|
| Leu 163 | - | expression tag |
| Val 164 | - | expression tag |
| Pro 165 | - | expression tag |
| Arg 166 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 8 |
| Total formula weight | 156923.6 | |
| Non-Polymers* | Number of molecules | 26 |
| Total formula weight | 5610.2 | |
| All* | Total formula weight | 162533.8 |
