MolNFT v1 · #94638 · protein
Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue
4I2P · Gag-pol polyprotein: “Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue”. X-ray diffraction, 1 ligand (G73), 16 pockets (best druggability 0.83). MolNFT v1 #94638 on GenesisL1: 3D…
- PDB
- 4I2P
- Type
- protein
- Length
- 966 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
- G73
- Pockets
- 16 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 23% 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 | 554 | 31% helix, 24% 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 | 412 | 35% helix, 21% strand | P03366 |
Ligands and binding sites
- G73 · (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile · ligand · chains A, 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1010 | 0.83 | 0.83 | 102 | G73 |
| 2 | 606 | 0.77 | 0.83 | 49 | empty |
| 3 | 591 | 0.68 | 0.78 | 48 | empty |
| 4 | 183 | 0.63 | 0.84 | 30 | empty |
| 5 | 343 | 0.59 | 0.77 | 45 | empty |
Interfaces
1 interface between chains.
- A–B · 2681 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 4I2P · Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278)… · 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 4I2P · PDBe 4I2P · UniProt P03366
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