Research workbench
HIV reverse transcriptase in complex with inhibitor 7E (nnrti)
Analyse HIV reverse transcriptase in complex with inhibitor 7E (nnrti) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2RF2
- Type
- protein
- Length
- 959 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse TRANSCRIPTASE/RIBONUCLEASE H (ec 2.7.7.49) (ec 2.7.7.7) (ec 3.1.26.4) (P66 rt)
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- MRX
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (ec 2.7.7.49) (ec 2.7.7.7) (ec 3.1.26.4) (P66 rt) (EC 2.7.7.49) | protein | 554 | 32% helix, 23% strand | P04585 |
| B | Reverse TRANSCRIPTASE/RIBONUCLEASE H (ec 2.7.7.49) (ec 2.7.7.7) (ec 3.1.26.4) (P66 rt) (EC 2.7.7.49) | protein | 405 | 38% helix, 19% strand | P04585 |
Ligands and binding sites
- MRX · 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 883 | 0.80 | 0.82 | 91 | MRX |
| 2 | 476 | 0.68 | 0.79 | 37 | empty |
| 3 | 298 | 0.66 | 0.81 | 37 | empty |
| 4 | 268 | 0.65 | 0.82 | 39 | empty |
| 5 | 424 | 0.65 | 0.78 | 50 | empty |
Interfaces
1 interface between chains.
- A–B · 2663 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 2RF2 · HIV reverse transcriptase in complex with inhibitor 7e (NNRTI) · 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 2RF2 · PDBe 2RF2 · UniProt P04585
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