4ELH
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, H, C, B, G...) | Dihydrofolate reductase | polymer | 166 | 19615.5 | 8 | UniProt (Q81R22) Pfam (PF00186) | Bacillus anthracis (anthrax anthrax bacterium) | |
| 2 | BA, FA, I, M, O... (D, E, A, H, C...) | CALCIUM ION | non-polymer | 40.1 | 8 | Chemie (CA) | |||
| 3 | AA, EA, J, L, P... (D, E, A, H, C...) | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one | non-polymer | 498.6 | 8 | Chemie (53I) | |||
| 4 | CA, GA, K, N, Q... (D, E, A, H, C...) | CHLORIDE ION | non-polymer | 35.5 | 8 | Chemie (CL) | |||
| 5 | DA (D) | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-y l]prop-2-en-1-one | non-polymer | 498.6 | 1 | Chemie (53J) | |||
| 6 | HA, IA, JA, KA, LA... (A, H, C, B, G...) | water | water | 18.0 | 1280 | Chemie (HOH) |
Sequence modifications
A, H, C, B, G, F, D, E: 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 | 25 |
| Total formula weight | 5091.4 | |
| All* | Total formula weight | 162015.1 |
