MolNFT v1 · #9177 · protein
Structure of HIV-1 RT(SLASH)TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors
1HNV · HIV-1 reverse transcriptase (subunit P66): “Structure of HIV-1 RT(SLASH)TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside…”. X-ray diffraction, 1 ligand (TBO), 12 pockets (best druggability 0.81).…
- PDB
- 1HNV
- Type
- protein
- Length
- 985 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase (subunit P66); HIV-1 reverse transcriptase (subunit P51)
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- TBO
- Pockets
- 12 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase (subunit P66) (EC 2.7.7.49) | protein | 558 | 31% helix, 21% strand | P03366 |
| B | HIV-1 reverse transcriptase (subunit P51) (EC 2.7.7.49) | protein | 427 | 34% helix, 16% strand | P03366 |
Ligands and binding sites
- TBO · 5-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[cd]azulene-1-thione · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 984 | 0.81 | 0.82 | 88 | empty |
| 2 | 715 | 0.79 | 0.83 | 71 | TBO |
| 3 | 811 | 0.75 | 0.79 | 78 | empty |
| 4 | 410 | 0.70 | 0.81 | 52 | empty |
| 5 | 278 | 0.67 | 0.83 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 2532 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 1HNV · Structure of HIV-1 RT(SLASH)TIBO R 86183 complex reveals similarity in the binding of… · 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 1HNV · PDBe 1HNV · UniProt P03366
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