6UL5
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT 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 p66 | polymer | 557 | 63989.2 | 1 | UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075) | Human immunodeficiency virus type 1 (HIV-1) | |
| 2 | B (B) | Reverse transcriptase p51 | polymer | 429 | 50096.5 | 1 | UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) | Human immunodeficiency virus type 1 (HIV-1) | |
| 3 | C (A) | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile | non-polymer | 441.5 | 1 | Chemie (QAG) | |||
| 4 | D, E, F, G, N... (A, B) | SULFATE ION | non-polymer | 96.1 | 7 | Chemie (SO4) | |||
| 5 | H, I, J, K, L... (A, B) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 6 | Chemie (EDO) | |||
| 6 | M (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 7 | R, S (A, B) | water | water | 18.0 | 317 | 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 |
|---|---|---|
| Gly 0 | - | expression tag |
| Ser 280 | Cys 879 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 114085.8 | |
| Non-Polymers* | Number of molecules | 15 |
| Total formula weight | 1510.6 | |
| All* | Total formula weight | 115596.4 |
