MolNFT v1 · #122881 · protein + DNA
HIV-1 reverse transcriptase in complex with DNA that has incorporated a mismatched efda-mp at the N-(pre-translocation) site
5J2Q · HIV-1 reverse transcriptase P66 subunit: “HIV-1 reverse transcriptase in complex with DNA that has incorporated a mismatched efda-mp at the…”. X-ray diffraction, 2 ligands (6FM, MG), 16 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 5J2Q
- Type
- protein + DNA
- Length
- 985 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase P66 subunit; HIV-1 reverse transcriptase P51 domain; DNA (5'…
- EC
- 2.7.7.-
- UniProt
- P04585
- Ligands
- 6FM, MG
- Pockets
- 16 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase P66 subunit (EC 2.7.7.-) | protein | 547 | 33% helix, 24% strand | P04585 |
| B | HIV-1 reverse transcriptase P51 domain (EC 2.7.7.-) | protein | 400 | 37% helix, 20% strand | P04585 |
| P | DNA (5'- D(*AP*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG) P*CP*GP*CP*CP*(6FM)P*(6FM))-3') | dna | 17 | — | — |
| T | DNA (27-mer) | dna | 21 | — | — |
Ligands and binding sites
- 6FM · 2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate) · ligand · 2 copies · chains A, P, T
- MG · Magnesium ion · metal · 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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 760 | 0.85 | 0.88 | 76 | empty |
| 2 | 895 | 0.85 | 0.87 | 80 | empty |
| 3 | 486 | 0.72 | 0.81 | 42 | empty |
| 4 | 773 | 0.72 | 0.77 | 48 | 6FM |
| 5 | 511 | 0.71 | 0.80 | 49 | empty |
Interfaces
6 interfaces between chains.
- A–B · 3122 Ų buried · 33 hydrogen bonds · protein-protein
- A–T · 1221 Ų buried · 11 hydrogen bonds · protein-nucleic
- A–P · 908 Ų buried · 13 hydrogen bonds · protein-nucleic
- P–T · 796 Ų buried · 76 hydrogen bonds · nucleic-nucleic
- B–P · 127 Ų buried · 1 hydrogen bond · protein-nucleic
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, nucleotide modification).
Compared structures
- 5J2Q · HIV-1 reverse transcriptase in complex with DNA that has incorporated a mismatched… · 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 5J2Q · PDBe 5J2Q · UniProt P04585
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.