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Crystal structure of HIV-1 reverse transcriptase in complex with GW429576
Analyse Crystal structure of HIV-1 reverse transcriptase in complex with GW429576 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1TKZ
- Type
- protein
- Length
- 918 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pol polyprotein, reverse transcriptase, chain a; Pol polyprotein, reverse transcriptase…
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- H16, PO4
- Pockets
- 18 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pol polyprotein, reverse transcriptase, chain a (EC 2.7.7.49) | protein | 517 | 34% helix, 22% strand | P04585 |
| B | Pol polyprotein, reverse transcriptase, chain B (EC 2.7.7.49) | protein | 401 | 37% helix, 21% strand | P04585 |
Ligands and binding sites
- H16 · 6-chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1H)-one · ligand · chains A
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 751 | 0.78 | 0.82 | 67 | H16 |
| 2 | 532 | 0.71 | 0.80 | 61 | empty |
| 3 | 53 | 0.67 | 0.96 | 19 | empty |
| 4 | 445 | 0.63 | 0.77 | 37 | empty |
| 5 | 126 | 0.61 | 0.85 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2518 Ų buried · 30 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1TKZ · Crystal structure of HIV-1 reverse transcriptase in complex with GW429576 · 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 1TKZ · PDBe 1TKZ · UniProt P04585
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