MolNFT v1 · #169213 · protein
Crystal structure of HIV-1 reverse transcriptase in complex with 5- (cyclopropylmethyl)-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)- YL)ETHOXY)PHENOXY)-8-methyl-2-naphthonitrile (JLJ678), a non- nucleoside inhibitor
6X4D · Reverse TRANSCRIPTASE/RIBONUCLEASE H: “Crystal structure of HIV-1 reverse transcriptase in complex with 5…”. X-ray diffraction, 2 ligands (UO4, SO4), 11 pockets (best druggability 0.83). MolNFT v1 #169213 on GenesisL1: 3D structure…
- PDB
- 6X4D
- Type
- protein
- Length
- 948 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, 3.1.26.13
- UniProt
- P03366
- Ligands
- UO4, SO4
- Pockets
- 11 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 33% 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, 3.1.26.13) | protein | 547 | 31% helix, 24% strand | P03366 |
| B | P51 rt | protein | 401 | 36% helix, 20% strand | P03366 |
Ligands and binding sites
- UO4 · 5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 988 | 0.83 | 0.83 | 101 | UO4 |
| 2 | 760 | 0.78 | 0.82 | 61 | empty |
| 3 | 736 | 0.72 | 0.78 | 98 | empty |
| 4 | 595 | 0.66 | 0.76 | 43 | empty |
| 5 | 182 | 0.58 | 0.81 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 2734 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 6X4D · Crystal Structure of HIV-1 Reverse Transcriptase in Complex with… · 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 6X4D · PDBe 6X4D · UniProt P03366
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