MolNFT v1 · #51733 · protein
Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors
2VG7 · Reverse TRANSCRIPTASE/RIBONUCLEASE H: “Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors”. X-ray diffraction, 1 ligand (NNI), 15 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 2VG7
- Type
- protein
- Length
- 939 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse TRANSCRIPTASE/RIBONUCLEASE H; P51 rt
- EC
- 2.7.7.49, 2.7.7.7, 3.1.26.4
- UniProt
- P03366
- Ligands
- NNI
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (EC 2.7.7.49, 2.7.7.7, 3.1.26.4) | protein | 544 | 31% helix, 22% strand | P03366 |
| B | P51 rt | protein | 395 | 37% helix, 18% strand | P03366 |
Ligands and binding sites
- NNI · O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 935 | 0.80 | 0.82 | 84 | NNI |
| 2 | 797 | 0.73 | 0.78 | 77 | empty |
| 3 | 281 | 0.68 | 0.83 | 39 | empty |
| 4 | 169 | 0.59 | 0.82 | 24 | empty |
| 5 | 56 | 0.55 | 0.89 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2582 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 2VG7 · Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate… · 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 2VG7 · PDBe 2VG7 · UniProt P03366
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.