MolNFT v2 · #186075 · protein + DNA
Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion
7LRI · Reverse transcriptase p66: “Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion”. X-ray diffraction at 3.05, 3 ligands (TTP, CA, SO4), 20 pockets (best druggability 0.85). MolNFT v2 #186075 on…
- PDB
- 7LRI
- Type
- protein + DNA
- Length
- 2,002 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.05
- Source
- Human immunodeficiency virus type 1; SYNTHETIC CONSTRUCT
- Molecule
- Reverse transcriptase p66; Reverse transcriptase p51; DNA/RNA (38-mer)
- EC
- 2.7.7.49, 2.7.7.7, 3.1.26.13
- UniProt
- P03366
- Ligands
- TTP, CA, SO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · resolution 3.05 · 3 distinct chains · 33% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Reverse transcriptase p66 (EC 2.7.7.49, 2.7.7.7, 3.1.26.13) | protein | 554 | 31% helix, 23% strand | P03366 |
| B, D | Reverse transcriptase p51 | protein | 412 | 35% helix, 20% strand | P03366 |
| E, F | DNA/RNA (38-mer) | dna | 35 | — | — |
Ligands and binding sites
- TTP · Thymidine-5'-triphosphate · ligand · 2 copies · chains A, E, C, F
- CA · Calcium ion · metal · 2 copies · chains A, C
- SO4 · Sulfate ion · ion · 2 copies · chains A, C
- GOL · Glycerol · additive · 5 copies · chains A, B, E, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1139 | 0.85 | 0.86 | 93 | GOL |
| 2 | 1182 | 0.85 | 0.86 | 97 | empty |
| 3 | 1028 | 0.83 | 0.85 | 91 | GOL |
| 4 | 1164 | 0.82 | 0.84 | 102 | empty |
| 5 | 1085 | 0.76 | 0.78 | 85 | empty |
Interfaces
7 interfaces between chains.
- A–B · 3068 Ų buried · 39 hydrogen bonds · protein-protein
- C–D · 2998 Ų buried · 37 hydrogen bonds · protein-protein
- A–E · 2026 Ų buried · 20 hydrogen bonds · protein-nucleic
- C–F · 1927 Ų buried · 26 hydrogen bonds · protein-nucleic
- B–C · 268 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (nucleotide modification).
Compared structures
- 7LRI · Structure of HIV-1 reverse transcriptase in complex with DNA, dttp, and CA(2+) ion · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P03366
- Elsewhere: RCSB PDB 7LRI · PDBe 7LRI · UniProt P03366
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