MolNFT v1 · #147423 · protein
Crystal structure of a 1,2,4-triazole allosteric RNase H inhibitor in complex with HIV reverse transcriptase
6ECL · Reverse TRANSCRIPTASE/RIBONUCLEASE H: “Crystal structure of a 1,2,4-triazole allosteric RNase H inhibitor in complex with HIV reverse transcriptase”. X-ray diffraction, 2 ligands (T90, MN), 19 pockets (best druggability 0.78).…
- PDB
- 6ECL
- Type
- protein
- Length
- 957 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse TRANSCRIPTASE/RIBONUCLEASE H
- EC
- 3.1.13.2
- UniProt
- P03366
- Ligands
- T90, MN
- Pockets
- 19 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (EC 3.1.13.2) | protein | 556 | 33% helix, 23% strand | P03366 |
| B | Reverse TRANSCRIPTASE/RIBONUCLEASE H (EC 3.1.13.2) | protein | 401 | 35% helix, 21% strand | P03366 |
Ligands and binding sites
- T90 · 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone · ligand · chains A, B
- MN · Manganese (II) ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 829 | 0.78 | 0.81 | 84 | T90 |
| 2 | 508 | 0.75 | 0.83 | 46 | empty |
| 3 | 205 | 0.72 | 0.88 | 21 | empty |
| 4 | 552 | 0.69 | 0.78 | 44 | empty |
| 5 | 342 | 0.65 | 0.80 | 53 | empty |
Interfaces
1 interface between chains.
- A–B · 2730 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 6ECL · Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV… · 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 6ECL · PDBe 6ECL · UniProt P03366
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