Research workbench
Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the BPUJ1 endonuclease binding domain
Analyse Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5HLT
- Type
- protein + DNA
- Length
- 598 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Restriction endonuclease R.BPUJI; DNA (5'-D(*GP*YPY*TP*AP*CP*CP*CP*GP*TP*GP*GP*A)-3')…
- UniProt
- A3FMN7
- Ligands
- YPE
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 5 distinct chains · 58% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Restriction endonuclease R.BPUJI | protein | 278 | 58% helix, 8% strand | A3FMN7 |
| L | DNA (5'-D(*GP*YPY*TP*AP*CP*CP*CP*GP*TP*GP*GP*A)-3') | dna | 10 | — | — |
| M | DNA (5'-D(*TP*CP*CP*AP*CP*GP*GP*GP*TP*AP*YPY*C)-3') | dna | 10 | — | — |
| C | DNA (5'-D(*GP*YPY*TP*AP*CP*CP*CP*GP*TP*GP*GP*A)-3') | dna | 11 | — | — |
| D | DNA (5'-D(*TP*CP*CP*AP*CP*GP*GP*GP*TP*AP*YPY*C)-3') | dna | 11 | — | — |
Ligands and binding sites
- YPE · 4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate · ligand · 4 copies · chains L, B, M, C, D, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 444 | 0.68 | 0.80 | 43 | empty |
| 2 | 396 | 0.64 | 0.78 | 39 | empty |
| 3 | 215 | 0.53 | 0.77 | 23 | empty |
| 4 | 53 | 0.24 | 0.72 | 14 | empty |
Interfaces
8 interfaces between chains.
- B–M · 794 Ų buried · 26 hydrogen bonds · protein-nucleic
- A–D · 770 Ų buried · 24 hydrogen bonds · protein-nucleic
- B–L · 684 Ų buried · 12 hydrogen bonds · protein-nucleic
- A–C · 679 Ų buried · 13 hydrogen bonds · protein-nucleic
- C–D · 478 Ų buried · 43 hydrogen bonds · nucleic-nucleic
Modifications
Observed in the structure: 6 covalent (covalent ligand).
Compared structures
- 5HLT · Crystal structure of pyrene- and phenanthrene-modified DNA in complex with the BpuJ1… · 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 A3FMN7
- Elsewhere: RCSB PDB 5HLT · PDBe 5HLT · UniProt A3FMN7
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