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Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) analogue
Analyse Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4I2Q
- Type
- protein
- Length
- 972 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gag-pol polyprotein
- EC
- 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2
- UniProt
- P03366
- Ligands
- 1BT
- Pockets
- 16 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Gag-pol polyprotein (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2) | protein | 556 | 31% helix, 23% strand | P03366 |
| B | Gag-pol polyprotein (EC 3.4.23.16, 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2) | protein | 416 | 36% helix, 20% strand | P03366 |
Ligands and binding sites
- 1BT · (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile · ligand · chains A, B
- EDO · 1,2-ethanediol · additive · chains B
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 | 1042 | 0.82 | 0.83 | 95 | 1BT |
| 2 | 505 | 0.74 | 0.82 | 42 | empty |
| 3 | 145 | 0.71 | 0.90 | 22 | empty |
| 4 | 722 | 0.71 | 0.77 | 54 | empty |
| 5 | 278 | 0.58 | 0.77 | 41 | EDO |
Interfaces
1 interface between chains.
- A–B · 2646 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 4I2Q · Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with… · 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 4I2Q · PDBe 4I2Q · UniProt P03366
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