MolNFT v1 · #20881 · protein
Azt drug resistant HIV-1 reverse transcriptase complexed with 1051U91
1RT3: “Azt drug resistant HIV-1 reverse transcriptase complexed with 1051U91”. X-ray diffraction, 1 ligand (U05), 14 pockets (best druggability 0.78). MolNFT v1 #20881 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1RT3
- Type
- protein
- Length
- 919 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- U05
- Pockets
- 14 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 521 | 33% helix, 23% strand | P04585 |
| B | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 398 | 37% helix, 21% strand | P04585 |
Ligands and binding sites
- U05 · 6,11-dihydro-11-ethyl-6-methyl-9-nitro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one · ligand · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 823 | 0.78 | 0.81 | 72 | U05 |
| 2 | 667 | 0.73 | 0.79 | 63 | empty |
| 3 | 397 | 0.63 | 0.78 | 35 | empty |
| 4 | 348 | 0.62 | 0.78 | 36 | empty |
| 5 | 343 | 0.62 | 0.78 | 56 | empty |
Interfaces
1 interface between chains.
- A–B · 2508 Ų buried · 25 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1RT3 · Azt drug resistant HIV-1 reverse transcriptase complexed with 1051U91 · 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 1RT3 · PDBe 1RT3 · UniProt P04585
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