Research workbench
Crystal structure of K101E mutant HIV-1 reverse transcriptase in complex with GW420867X.
Analyse Crystal structure of K101E mutant HIV-1 reverse transcriptase 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
- 2OPR
- Type
- protein
- Length
- 939 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse TRANSCRIPTASE/RIBONUCLEASE H; P51 rt
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- HBQ
- Pockets
- 16 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (EC 2.7.7.49) | protein | 539 | 31% helix, 23% strand | P04585 |
| B | P51 rt (EC 2.7.7.49) | protein | 400 | 35% helix, 21% strand | P04585 |
Ligands and binding sites
- HBQ · Isopropyl (2S)-2-ethyl-7-fluoro-3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 987 | 0.82 | 0.83 | 106 | HBQ |
| 2 | 667 | 0.74 | 0.80 | 66 | empty |
| 3 | 412 | 0.61 | 0.76 | 34 | empty |
| 4 | 56 | 0.60 | 0.91 | 18 | empty |
| 5 | 325 | 0.58 | 0.77 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 2676 Ų buried · 31 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 2OPR · Crystal Structure of K101E Mutant HIV-1 Reverse Transcriptase in Complex with GW420867X. · 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 2OPR · PDBe 2OPR · UniProt P04585
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