MolNFT v1 · #59729 · protein
Crystal structure of HIV reverse transcriptase in complex with inhibitor 22
3C6U: “Crystal structure of HIV reverse transcriptase in complex with inhibitor 22”. X-ray diffraction, 1 ligand (M22), 14 pockets (best druggability 0.76). MolNFT v1 #59729 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3C6U
- Type
- protein
- Length
- 962 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
- M22
- Pockets
- 14 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase (EC 2.7.7.49, 2.7.7.7) | protein | 558 | 31% helix, 23% strand | P04585 |
| B | Reverse transcriptase | protein | 404 | 35% helix, 20% strand | P04585 |
Ligands and binding sites
- M22 · 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 770 | 0.76 | 0.80 | 72 | empty |
| 2 | 671 | 0.74 | 0.80 | 56 | empty |
| 3 | 265 | 0.72 | 0.86 | 35 | M22 |
| 4 | 295 | 0.69 | 0.83 | 39 | empty |
| 5 | 50 | 0.62 | 0.93 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2723 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 3C6U · Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 22 · 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 3C6U · PDBe 3C6U · UniProt P04585
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