MolNFT v1 · #9168 · protein
Structure of HIV-1 reverse transcriptase in a complex with the nonnucleoside inhibitor alpha-apa R 95845 at 2.8 ångströms resolution
1HNI · HIV-1 reverse transcriptase (subunit P66): “Structure of HIV-1 reverse transcriptase in a complex with the nonnucleoside inhibitor alpha-apa R 95845 at…”. X-ray diffraction, 1 ligand (AAA), 14 pockets (best druggability 0.78).…
- PDB
- 1HNI
- 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, P03367
- Ligands
- AAA
- Pockets
- 14 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 19% 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, 20% strand | P03366 |
| B | HIV-1 reverse transcriptase (subunit P51) (EC 2.7.7.49) | protein | 427 | 34% helix, 17% strand | P03367 |
Ligands and binding sites
- AAA · (2-acetyl-5-methylanilino)(2,6-dibromophenyl)acetamide · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 960 | 0.78 | 0.80 | 64 | empty |
| 2 | 582 | 0.75 | 0.82 | 59 | AAA |
| 3 | 510 | 0.73 | 0.81 | 49 | empty |
| 4 | 557 | 0.68 | 0.78 | 51 | empty |
| 5 | 292 | 0.67 | 0.82 | 39 | empty |
Interfaces
1 interface between chains.
- A–B · 2513 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 1HNI · Structure of HIV-1 reverse transcriptase in a complex with the nonnucleoside inhibitor… · 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
- Every structure of UniProt P03367
- Elsewhere: RCSB PDB 1HNI · PDBe 1HNI · UniProt P03366 · UniProt P03367
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