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Crystal structure of HIV-1 reverse transcriptase (wild type) in complex with inhibitor M05
Analyse Crystal structure of HIV-1 reverse transcriptase (wild type) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3T19
- Type
- protein
- Length
- 954 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase
- EC
- 2.7.7.49, 2.7.7.7, 3.1.26.13
- UniProt
- P04585
- Ligands
- 5MA
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase (EC 2.7.7.49, 2.7.7.7, 3.1.26.13) | protein | 554 | 32% helix, 23% strand | P04585 |
| B | Reverse transcriptase (EC 2.7.7.49, 2.7.7.7, 3.1.26.13) | protein | 400 | 39% helix, 20% strand | P04585 |
Ligands and binding sites
- 5MA · 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 997 | 0.80 | 0.81 | 108 | 5MA |
| 2 | 657 | 0.74 | 0.80 | 63 | empty |
| 3 | 286 | 0.69 | 0.84 | 37 | empty |
| 4 | 108 | 0.54 | 0.83 | 27 | empty |
| 5 | 166 | 0.49 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 2868 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 3T19 · Crystal structure of HIV-1 reverse transcriptase (wild type) in complex with inhibitor M05 · 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 3T19 · PDBe 3T19 · UniProt P04585
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