MolNFT v1 · #59728 · protein
Crystal structure of HIV reverse transcriptase in complex with inhibitor 14
3C6T: “Crystal structure of HIV reverse transcriptase in complex with inhibitor 14”. X-ray diffraction, 1 ligand (M14), 16 pockets (best druggability 0.75). MolNFT v1 #59728 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3C6T
- Type
- protein
- Length
- 963 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase
- EC
- 2.7.7.49, 2.7.7.7
- UniProt
- P04585
- Ligands
- M14
- Pockets
- 16 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase (EC 2.7.7.49, 2.7.7.7) | protein | 559 | 32% helix, 22% strand | P04585 |
| B | Reverse transcriptase | protein | 404 | 37% helix, 20% strand | P04585 |
Ligands and binding sites
- M14 · 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide · ligand · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 714 | 0.75 | 0.81 | 69 | empty |
| 2 | 671 | 0.73 | 0.80 | 64 | empty |
| 3 | 291 | 0.71 | 0.84 | 39 | M14 |
| 4 | 274 | 0.68 | 0.83 | 37 | empty |
| 5 | 279 | 0.60 | 0.79 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 2778 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 3C6T · Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14 · 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 3C6T · PDBe 3C6T · UniProt P04585
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.