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Crystal structure of HIV-1 reverse transcriptase (K103N mutant) in complex with inhibitor M06
Analyse Crystal structure of HIV-1 reverse transcriptase (K103N mutant) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3TAM
- Type
- protein
- Length
- 956 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, 3.1.26.13, 3.1.13.2, 3.4.23.16
- UniProt
- P04585
- Ligands
- M06
- Pockets
- 16 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse TRANSCRIPTASE/RIBONUCLEASE H (EC 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2) | protein | 553 | 33% helix, 23% strand | P04585 |
| B | P51 rt (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2) | protein | 403 | 39% helix, 20% strand | P04585 |
Ligands and binding sites
- M06 · 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile · 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 | 708 | 0.73 | 0.79 | 66 | empty |
| 2 | 267 | 0.71 | 0.86 | 40 | M06 |
| 3 | 504 | 0.71 | 0.80 | 45 | empty |
| 4 | 283 | 0.68 | 0.83 | 39 | empty |
| 5 | 165 | 0.58 | 0.82 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 2827 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 3TAM · Crystal structure of HIV-1 reverse transcriptase (K103N mutant) in complex with inhibitor… · 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 3TAM · PDBe 3TAM · UniProt P04585
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