MolNFT v1 · #66786 · protein
Crystal structure of HIV reverse transcriptase in complex with inhibitor 3
3I0R · Reverse TRANSCRIPTASE/RIBONUCLEASE H: “Crystal structure of HIV reverse transcriptase in complex with inhibitor 3”. X-ray diffraction, 1 ligand (RT3), 16 pockets (best druggability 0.81). MolNFT v1 #66786 on GenesisL1: 3D structure…
- PDB
- 3I0R
- Type
- protein
- Length
- 950 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse TRANSCRIPTASE/RIBONUCLEASE H; P51 rt
- EC
- 2.7.7.49, 2.7.7.7, 3.1.26.4
- UniProt
- P04585
- Ligands
- RT3
- Pockets
- 16 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (EC 2.7.7.49, 2.7.7.7, 3.1.26.4) | protein | 545 | 30% helix, 22% strand | P04585 |
| B | P51 rt (EC 2.7.7.49, 2.7.7.7) | protein | 405 | 35% helix, 19% strand | P04585 |
Ligands and binding sites
- RT3 · S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1048 | 0.81 | 0.82 | 103 | RT3 |
| 2 | 761 | 0.75 | 0.80 | 75 | empty |
| 3 | 365 | 0.70 | 0.82 | 42 | empty |
| 4 | 264 | 0.61 | 0.80 | 26 | empty |
| 5 | 259 | 0.59 | 0.79 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 2714 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 3I0R · crystal structure of HIV reverse transcriptase in complex with inhibitor 3 · 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 3I0R · PDBe 3I0R · UniProt P04585
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