Research workbench
HIV-1 K103N reverse transcriptase in complex with TMC278
Analyse HIV-1 K103N reverse transcriptase in complex with TMC278 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MEG
- Type
- protein
- Length
- 956 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P66 reverse transcriptase; P51 reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- T27, SO4
- Pockets
- 14 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | P66 reverse transcriptase (EC 2.7.7.49) | protein | 552 | 32% helix, 24% strand | P04585 |
| B | P51 reverse transcriptase (EC 2.7.7.49) | protein | 404 | 35% helix, 20% strand | P04585 |
Ligands and binding sites
- T27 · 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile · ligand · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
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 | 928 | 0.81 | 0.82 | 83 | T27 |
| 2 | 302 | 0.67 | 0.82 | 36 | empty |
| 3 | 427 | 0.66 | 0.78 | 41 | empty |
| 4 | 188 | 0.58 | 0.81 | 33 | empty |
| 5 | 234 | 0.57 | 0.78 | 43 | empty |
Interfaces
1 interface between chains.
- A–B · 2747 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 3MEG · HIV-1 K103N Reverse Transcriptase in Complex with TMC278 · 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 3MEG · PDBe 3MEG · UniProt P04585
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