MolNFT v1 · #31793 · protein
Crystal structure of HIV-1 reverse transcriptase (rt) in complex with thr-50
2B6A · Reverse transcriptase P66 subunit: “Crystal structure of HIV-1 reverse transcriptase (rt) in complex with thr-50”. X-ray diffraction, 1 ligand (T50), 18 pockets (best druggability 0.77). MolNFT v1 #31793 on GenesisL1: 3D structure…
- PDB
- 2B6A
- Type
- protein
- Length
- 985 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase P66 subunit; Reverse transcriptase P51 subunit
- EC
- 2.7.7.49
- UniProt
- P03366
- Ligands
- T50
- Pockets
- 18 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase P66 subunit (EC 2.7.7.49) | protein | 558 | 31% helix, 21% strand | P03366 |
| B | Reverse transcriptase P51 subunit (EC 2.7.7.49) | protein | 427 | 33% helix, 18% strand | P03366 |
Ligands and binding sites
- T50 · 1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1H-benzimidazole · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 714 | 0.77 | 0.82 | 79 | T50 |
| 2 | 845 | 0.74 | 0.78 | 53 | empty |
| 3 | 522 | 0.72 | 0.81 | 48 | empty |
| 4 | 298 | 0.66 | 0.82 | 40 | empty |
| 5 | 238 | 0.60 | 0.80 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 2678 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 2B6A · Crystal structure of HIV-1 reverse transcriptase (RT) in complex with THR-50 · 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 2B6A · PDBe 2B6A · UniProt P03366
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