MolNFT v1 · #4624 · protein
Crystal structure of HIV-1 reverse transcriptase in complex with pett- 1 (PETT131A94)
1DTQ · HIV-1 rt a-chain: “Crystal structure of HIV-1 reverse transcriptase in complex with pett- 1 (PETT131A94)”. X-ray diffraction, 1 ligand (FPT), 18 pockets (best druggability 0.77). MolNFT v1 #4624 on GenesisL1: 3D structure, binding…
- PDB
- 1DTQ
- Type
- protein
- Length
- 927 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 rt a-chain; HIV-1 rt B-chain
- UniProt
- P04585
- Ligands
- FPT
- Pockets
- 18 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 rt a-chain | protein | 525 | 33% helix, 22% strand | P04585 |
| B | HIV-1 rt B-chain | protein | 402 | 37% helix, 21% strand | P04585 |
Ligands and binding sites
- FPT · N-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-N'-[5-nitrilomethyl-pyridyl]-thiourea · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 701 | 0.77 | 0.82 | 66 | FPT |
| 2 | 671 | 0.71 | 0.78 | 62 | empty |
| 3 | 553 | 0.67 | 0.77 | 41 | empty |
| 4 | 81 | 0.64 | 0.91 | 27 | empty |
| 5 | 291 | 0.61 | 0.79 | 39 | empty |
Interfaces
1 interface between chains.
- A–B · 2528 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1DTQ · Crystal structure of HIV-1 reverse transcriptase in complex with pett-1 (PETT131A94) · 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 1DTQ · PDBe 1DTQ · UniProt P04585
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