Research workbench
Crystal structure of HIV-1 reverse transcriptase in complex with (E)- 3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-YL)ETHOXY)- 4-(2-MORPHOLINOETHOXY)PHENOXY)PHENYL)ACRYLONITRILE (JLJ530)
Analyse Crystal structure of HIV-1 reverse transcriptase in complex with (E)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7SNP
- Type
- protein
- Length
- 977 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase P66; P51 rt
- EC
- 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2
- UniProt
- P03366
- Ligands
- 9UV
- Pockets
- 20 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase P66 (EC 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2) | protein | 549 | 31% helix, 22% strand | P03366 |
| B | P51 rt | protein | 428 | 34% helix, 18% strand | P03366 |
Ligands and binding sites
- 9UV · (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 292 | 0.75 | 0.87 | 38 | 9UV |
| 2 | 786 | 0.74 | 0.79 | 68 | empty |
| 3 | 691 | 0.71 | 0.78 | 65 | empty |
| 4 | 284 | 0.67 | 0.82 | 38 | empty |
| 5 | 453 | 0.64 | 0.77 | 46 | empty |
Interfaces
1 interface between chains.
- A–B · 2566 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 7SNP · 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 7SNP · PDBe 7SNP · UniProt P03366
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