MolNFT v1 · #96487 · protein + DNA
Crystal structure of MS6564-DNA complex
4JL3 · Transcriptional regulator, tetr family: “Crystal structure of MS6564-DNA complex”. X-ray diffraction, 13 pockets (best druggability 0.76). MolNFT v1 #96487 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4JL3
- Type
- protein + DNA
- Length
- 784 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, tetr family; DNA (31-mer)
- UniProt
- A0R6I8
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 6 distinct chains · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, tetr family | protein | 179 | 75% helix, 0% strand | A0R6I8 |
| B | Transcriptional regulator, tetr family | protein | 181 | 76% helix, 0% strand | A0R6I8 |
| C | Transcriptional regulator, tetr family | protein | 182 | 75% helix, 0% strand | A0R6I8 |
| D | Transcriptional regulator, tetr family | protein | 180 | 76% helix, 0% strand | A0R6I8 |
| E | DNA (31-mer) | dna | 31 | — | — |
| F | DNA (31-mer) | dna | 31 | — | — |
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 874 | 0.76 | 0.79 | 94 | empty |
| 2 | 177 | 0.71 | 0.88 | 39 | empty |
| 3 | 200 | 0.69 | 0.87 | 45 | empty |
| 4 | 144 | 0.69 | 0.89 | 30 | empty |
| 5 | 466 | 0.57 | 0.74 | 29 | empty |
Interfaces
11 interfaces between chains.
- B–C · 1457 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 1399 Ų buried · 14 hydrogen bonds · protein-protein
- E–F · 1373 Ų buried · 127 hydrogen bonds · nucleic-nucleic
- C–F · 496 Ų buried · 10 hydrogen bonds · protein-nucleic
- B–E · 467 Ų buried · 10 hydrogen bonds · protein-nucleic
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 4JL3 · Crystal structure of ms6564-dna complex · 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 A0R6I8
- Elsewhere: RCSB PDB 4JL3 · PDBe 4JL3 · UniProt A0R6I8
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