MolNFT v1 · #172919 · protein + DNA
HIV-1 reverse transcriptase complex with DNA and D-aspartate tenofovir
7AID · Gag-pol polyprotein: “HIV-1 reverse transcriptase complex with DNA and D-aspartate tenofovir”. X-ray diffraction, 1 ligand (REK), 20 pockets (best druggability 0.83). MolNFT v1 #172919 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7AID
- Type
- protein + DNA
- Length
- 2,020 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gag-pol polyprotein; DNA (5'- D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP…
- EC
- 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2, 2.7.7.-, 3.1.-.-
- UniProt
- P03366
- Ligands
- REK
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 6 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Gag-pol polyprotein (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2, 2.7.7.-, 3.1.-.-) | protein | 555 | 31% helix, 24% strand | P03366 |
| B | Gag-pol polyprotein (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2, 2.7.7.-, 3.1.-.-) | protein | 411 | 35% helix, 19% strand | P03366 |
| C | Gag-pol polyprotein (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2, 2.7.7.-, 3.1.-.-) | protein | 556 | 30% helix, 23% strand | P03366 |
| D | Gag-pol polyprotein (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2, 2.7.7.-, 3.1.-.-) | protein | 412 | 35% helix, 19% strand | P03366 |
| T, E | DNA (5'- D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP *G)-3') | dna | 23 | — | — |
| P, F | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG) P*CP*GP*CP*CP*(DDG))-3') | dna | 20 | — | — |
Ligands and binding sites
- REK · D-Aspartate Tenofovir · ligand · chains C, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 442 | 0.83 | 0.91 | 58 | empty |
| 2 | 528 | 0.82 | 0.89 | 66 | empty |
| 3 | 365 | 0.81 | 0.91 | 33 | empty |
| 4 | 494 | 0.81 | 0.88 | 52 | empty |
| 5 | 317 | 0.81 | 0.92 | 31 | empty |
Interfaces
13 interfaces between chains.
- A–B · 2938 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 2919 Ų buried · 33 hydrogen bonds · protein-protein
- C–E · 1226 Ų buried · 9 hydrogen bonds · protein-nucleic
- A–T · 1162 Ų buried · 8 hydrogen bonds · protein-nucleic
- C–F · 958 Ų buried · 13 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 4 modified (nucleotide modification).
Compared structures
- 7AID · HIV-1 reverse transcriptase complex with DNA and D-aspartate tenofovir · 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 P03366
- Elsewhere: RCSB PDB 7AID · PDBe 7AID · UniProt P03366
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