MolNFT v1 · #20882 · protein
HIV-1 reverse transcriptase complexed with UC781
1RT4: “HIV-1 reverse transcriptase complexed with UC781”. X-ray diffraction, 2 ligands (UC1, PO4), 14 pockets (best druggability 0.81). MolNFT v1 #20882 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1RT4
- Type
- protein
- Length
- 941 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- UC1, PO4
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 537 | 33% helix, 26% strand | P04585 |
| B | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 404 | 37% helix, 21% strand | P04585 |
Ligands and binding sites
- UC1 · 2-methyl-furan-3-carbothioic acid [4-chloro-3-(3-methyl-but-2-enyloxy)-phenyl]-amide · ligand · chains A, B
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 996 | 0.81 | 0.82 | 91 | UC1 |
| 2 | 435 | 0.74 | 0.83 | 38 | empty |
| 3 | 480 | 0.66 | 0.78 | 43 | empty |
| 4 | 93 | 0.61 | 0.88 | 20 | empty |
| 5 | 278 | 0.56 | 0.77 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 2613 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1RT4 · HIV-1 reverse transcriptase complexed with UC781 · 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 P04585
- Elsewhere: RCSB PDB 1RT4 · PDBe 1RT4 · UniProt P04585
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