MolNFT v1 · #187628 · protein
Crystal structure of HIV-1 reverse transcriptase in complex with 6- ((2-((4-CYANOPHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)-5,7- dimethylindolizine-2-carbonitrile (JLJ604)
7SNZ · Reverse transcriptase P66: “Crystal structure of HIV-1 reverse transcriptase in complex with 6…”. X-ray diffraction, 4 ligands (9WI, PUT, MG), 11 pockets (best druggability 0.82). MolNFT v1 #187628 on GenesisL1: 3D structure…
- PDB
- 7SNZ
- Type
- protein
- Length
- 957 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reverse transcriptase P66; P51 rt
- EC
- 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2
- UniProt
- P03366
- Ligands
- 9WI, PUT, MG, SO4
- Pockets
- 11 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reverse transcriptase P66 (EC 2.7.7.49, 2.7.7.7, 3.1.26.13, 3.1.13.2) | protein | 549 | 31% helix, 23% strand | P03366 |
| B | P51 rt | protein | 408 | 36% helix, 21% strand | P03366 |
Ligands and binding sites
- 9WI · (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile · ligand · chains A, B
- PUT · 1,4-diaminobutane · ligand · chains B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 977 | 0.82 | 0.83 | 96 | 9WI |
| 2 | 632 | 0.76 | 0.81 | 67 | empty |
| 3 | 493 | 0.71 | 0.80 | 57 | empty |
| 4 | 669 | 0.70 | 0.78 | 48 | empty |
| 5 | 342 | 0.60 | 0.77 | 47 | empty |
Interfaces
1 interface between chains.
- A–B · 2707 Ų buried · 29 hydrogen bonds · protein-protein
Compared structures
- 7SNZ · Crystal Structure 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 7SNZ · PDBe 7SNZ · UniProt P03366
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