MolNFT v1 · #61539 · protein
Crystal structure of K103N mutant HIV-1 reverse transcriptase in complex with GW678248.
3DOK · Reverse TRANSCRIPTASE/RIBONUCLEASE H: “Crystal structure of K103N mutant HIV-1 reverse transcriptase in complex with GW678248.”. X-ray diffraction, 2 ligands (GWJ, PO4), 15 pockets (best druggability 0.76). MolNFT v1 #61539 on…
- PDB
- 3DOK
- Type
- protein
- Length
- 938 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, 2.7.7.7, 3.1.26.4
- UniProt
- P04585
- Ligands
- GWJ, PO4
- Pockets
- 15 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (EC 2.7.7.49, 2.7.7.7, 3.1.26.4) | protein | 536 | 31% helix, 23% strand | P04585 |
| B | P51 rt | protein | 402 | 37% helix, 21% strand | P04585 |
Ligands and binding sites
- GWJ · 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide · ligand · chains A
- PO4 · Phosphate ion · ion · 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 855 | 0.76 | 0.80 | 68 | PO4 |
| 2 | 498 | 0.73 | 0.82 | 41 | empty |
| 3 | 259 | 0.73 | 0.87 | 39 | GWJ |
| 4 | 417 | 0.66 | 0.79 | 39 | empty |
| 5 | 190 | 0.62 | 0.82 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 2626 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 3DOK · Crystal structure of K103N mutant HIV-1 reverse transcriptase in complex with GW678248. · 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 3DOK · PDBe 3DOK · UniProt P04585
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