Research workbench
Crystal structure of HIV-1 reverse transcriptase in complex with 4- ((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-YL)AMINO) benzonitrile (JLJ529), a non-nucleoside inhibitor
Analyse Crystal structure of HIV-1 reverse transcriptase in complex with 4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4O44
- Type
- protein
- Length
- 979 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase, P66 subunit; HIV-1 reverse transcriptase, P51 subunit
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- 2RS
- Pockets
- 16 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase, P66 subunit (EC 2.7.7.49) | protein | 552 | 29% helix, 21% strand | P03366 |
| B | HIV-1 reverse transcriptase, P51 subunit (EC 2.7.7.49) | protein | 427 | 27% helix, 18% strand | P03366 |
Ligands and binding sites
- 2RS · 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1087 | 0.76 | 0.78 | 88 | empty |
| 2 | 885 | 0.75 | 0.78 | 82 | empty |
| 3 | 738 | 0.73 | 0.79 | 65 | empty |
| 4 | 271 | 0.72 | 0.86 | 35 | 2RS |
| 5 | 312 | 0.69 | 0.83 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 2686 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 4O44 · Crystal Structure of HIV-1 Reverse Transcriptase in complex with… · 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 4O44 · PDBe 4O44 · UniProt P03366
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