Research workbench
Crystal structure of HIV rt in complex with BILR0355BS
Analyse Crystal structure of HIV rt in complex with BILR0355BS in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KV8
- Type
- protein
- Length
- 961 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV reverse transcriptase P66; HIV reverse transcriptase P51
- EC
- 3.1.13.2
- UniProt
- P04585
- Ligands
- 1WT, GLC, FRU
- Pockets
- 14 · 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 reverse transcriptase P66 (EC 3.1.13.2) | protein | 554 | 32% helix, 22% strand | P04585 |
| B | HIV reverse transcriptase P51 | protein | 407 | 38% helix, 19% strand | P04585 |
Ligands and binding sites
- 1WT · 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · chains B
- FRU · beta-D-fructofuranose · sugar · chains B
- MLA · Malonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 769 | 0.77 | 0.81 | 78 | 1WT |
| 2 | 531 | 0.71 | 0.80 | 44 | empty |
| 3 | 298 | 0.68 | 0.83 | 38 | empty |
| 4 | 275 | 0.61 | 0.80 | 50 | empty |
| 5 | 109 | 0.60 | 0.86 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2830 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 4KV8 · Crystal structure of HIV RT in complex with BILR0355BS · 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 4KV8 · PDBe 4KV8 · UniProt P04585
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