4H4M
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Reverse transcriptase/ribonuclease H, Exoribonuclease H, p66 RT | polymer | 557 | 63989.2 | 1 | UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075) | Human immunodeficiency virus type 1 (HIV-1) | Gag-Pol polyprotein |
| 2 | B (B) | Reverse transcriptase/ribonuclease H, Exoribonuclease H, p51 RT | polymer | 428 | 50039.5 | 1 | UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) | Human immunodeficiency virus type 1 (HIV-1) | Gag-Pol polyprotein |
| 3 | C (A) | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile | non-polymer | 444.3 | 1 | Chemie (494) | |||
| 4 | D (B) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 5 | E, F (A, B) | water | water | 18.0 | 45 | Chemie (HOH) |
Sequence modifications
A: 1 - 555 (UniProt: P03366)
B: 1 - 428 (UniProt: P03366)
| PDB | External Database | Details |
|---|---|---|
| Met -1 | - | initiating methionine |
| Val 0 | - | expression tag |
| Ala 172 | Lys 771 | engineered mutation |
| Ala 173 | Lys 772 | engineered mutation |
| Ser 280 | Cys 879 | engineered mutation |
| PDB | External Database | Details |
|---|---|---|
| Ser 280 | Cys 879 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 114028.7 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 506.3 | |
| All* | Total formula weight | 114535.1 |
