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Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with GW695634.
Analyse Crystal structure of L100I mutant HIV-1 reverse transcriptase 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
- 3DOL
- Type
- protein
- Length
- 942 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse TRANSCRIPTASE/RIBONUCLEASE H; P66 rt
- EC
- 2.7.7.49, 2.7.7.7, 3.1.26.4
- UniProt
- P04585
- Ligands
- GWI, PO4
- Pockets
- 14 · best druggability 0.74
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 2.7.7.49, 2.7.7.7, 3.1.26.4) | protein | 537 | 31% helix, 23% strand | P04585 |
| B | P66 rt | protein | 405 | 36% helix, 20% strand | P04585 |
Ligands and binding sites
- GWI · N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide · ligand · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 341 | 0.74 | 0.85 | 41 | GWI |
| 2 | 567 | 0.74 | 0.81 | 52 | empty |
| 3 | 582 | 0.71 | 0.79 | 56 | empty |
| 4 | 447 | 0.66 | 0.78 | 62 | empty |
| 5 | 401 | 0.65 | 0.78 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 2615 Ų buried · 30 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 3DOL · Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with GW695634. · 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 3DOL · PDBe 3DOL · UniProt P04585
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