MolNFT v1 · #80674 · protein + DNA
Crystal structure of bacillus thuringiensis plcr in complex with the peptide PAPR7 and DNA
3U3W · Transcriptional activator plcr protein: “Crystal structure of bacillus thuringiensis plcr in complex with the peptide PAPR7 and DNA”. X-ray diffraction, 1 ligand (CA), 8 pockets (best druggability 0.76). MolNFT v1 #80674 on…
- PDB
- 3U3W
- Type
- protein + DNA
- Length
- 610 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional activator plcr protein; C-terminus heptapeptide from papr protein…
- UniProt
- Q45782, B7IR02
- Ligands
- CA
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 71% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Transcriptional activator plcr protein | protein | 280 | 73% helix, 0% strand | Q45782 |
| P, Q | C-terminus heptapeptide from papr protein | protein | 7 | 0% helix, 0% strand | B7IR02 |
| Y | 5'-D(P*CP*TP*AP*TP*GP*CP*AP*AP*TP*AP*TP*TP*TP*CP*AP*TP*AP*T )-3' | dna | 18 | — | — |
| Z | 5'-D(P*AP*TP*AP*TP*GP*AP*AP*AP*TP*AP*TP*TP*GP*CP*AP*TP*AP*G )-3' | dna | 18 | — | — |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, Z, B, Y
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 548 | 0.76 | 0.83 | 60 | empty |
| 2 | 299 | 0.69 | 0.84 | 40 | empty |
| 3 | 233 | 0.66 | 0.84 | 33 | empty |
| 4 | 177 | 0.50 | 0.78 | 26 | empty |
| 5 | 113 | 0.40 | 0.76 | 20 | empty |
Interfaces
8 interfaces between chains.
- A–B · 1966 Ų buried · 6 hydrogen bonds · protein-protein
- Y–Z · 791 Ų buried · 76 hydrogen bonds · nucleic-nucleic
- A–P · 759 Ų buried · 9 hydrogen bonds · protein-protein
- B–Q · 756 Ų buried · 9 hydrogen bonds · protein-protein
- B–Y · 380 Ų buried · 11 hydrogen bonds · protein-nucleic
Compared structures
- 3U3W · Crystal Structure of Bacillus thuringiensis PlcR in complex with the peptide PapR7 and DNA · 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 Q45782
- Every structure of UniProt B7IR02
- Elsewhere: RCSB PDB 3U3W · PDBe 3U3W · UniProt Q45782 · UniProt B7IR02
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