Research workbench
HIV-1 reverse transcriptase complexed with bhap U-90152
Analyse HIV-1 reverse transcriptase complexed with bhap U-90152 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1KLM
- Type
- protein
- Length
- 943 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HIV-1 reverse transcriptase
- EC
- 2.7.7.49
- UniProt
- P04585
- Ligands
- SPP
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 538 | 31% helix, 24% strand | P04585 |
| B | HIV-1 reverse transcriptase (EC 2.7.7.49) | protein | 405 | 37% helix, 21% strand | P04585 |
Ligands and binding sites
- SPP · (1-(5-methansulphonamido-1H-indol-2-yl-carbonyl)4-[methylamino)pyridinyl]piperazine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 903 | 0.76 | 0.79 | 69 | empty |
| 2 | 479 | 0.74 | 0.83 | 48 | empty |
| 3 | 199 | 0.74 | 0.89 | 23 | SPP |
| 4 | 816 | 0.72 | 0.77 | 69 | empty |
| 5 | 379 | 0.60 | 0.77 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 2580 Ų buried · 27 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1KLM · HIV-1 reverse transcriptase complexed with bhap U-90152 · 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 1KLM · PDBe 1KLM · UniProt P04585
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