4P68
Electrostatics of Active Site Microenvironments for E. coli DHFR
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Dihydrofolate reductase | polymer | 159 | 17986.2 | 1 | UniProt (C3TR70) | Escherichia coli | |
| 2 | B (A) | METHOTREXATE | non-polymer | 454.4 | 1 | Chemie (MTX) PubChem (4112) PubChem (72440) PubChem (126941) | |||
| 3 | C (A) | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 743.4 | 1 | Chemie (NAP) PubChem (5885) PubChem (46936685) PubChem (71717786) PubChem (4412) PubChem (90473931) PubChem (91972139) PubChem (145946263) PubChem (153311489) PubChem (174001641) PubChem (165382010) | |||
| 4 | D, E (A) | ACETATE ION | non-polymer | 59.0 | 2 | Chemie (ACT) PubChem (175) | |||
| 5 | F, G (A) | CALCIUM ION | non-polymer | 40.1 | 2 | Chemie (CA) PubChem (271) | |||
| 6 | H (A) | water | water | 18.0 | 39 | Chemie (HOH) |
Sequence modifications
A: 1 - 159 (UniProt: C3TR70)
| PDB | External Database | Details |
|---|---|---|
| Xcn 54 | Leu 54 | engineered mutation |
| Ala 85 | Cys 85 | engineered mutation |
| Ser 152 | Cys 152 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 17986.2 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1396.1 | |
| All* | Total formula weight | 19382.3 |
