MolNFT v1 · #5671 · protein
Crystal structure of HIV-1 reverse transcriptase in complex with S- 1153
1EP4: “Crystal structure of HIV-1 reverse transcriptase in complex with S- 1153”. X-ray diffraction, 1 ligand (S11), 18 pockets (best druggability 0.75). MolNFT v1 #5671 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1EP4
- Type
- protein
- Length
- 918 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
- S11
- Pockets
- 18 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 523 | 30% helix, 22% strand | P04585 |
| B | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 395 | 31% helix, 20% strand | P04585 |
Ligands and binding sites
- S11 · 5-(3,5-dichlorophenyl)thio-4-isopropyl-1-(pyridin-4-yl-methyl)-1H-imidazol-2-yl-methyl carbamate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.75 | 0.87 | 35 | S11 |
| 2 | 764 | 0.74 | 0.79 | 69 | empty |
| 3 | 569 | 0.72 | 0.80 | 43 | empty |
| 4 | 556 | 0.67 | 0.77 | 66 | empty |
| 5 | 181 | 0.64 | 0.84 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 2503 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1EP4 · Crystal structure of HIV-1 reverse transcriptase in complex with S-1153 · 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 1EP4 · PDBe 1EP4 · UniProt P04585
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.