MolNFT v1 · #94230 · protein + DNA
The crystal structure of qsrr-DNA complex
4HQE · Transcriptional regulator qsrr: “The crystal structure of qsrr-DNA complex”. X-ray diffraction, 3 pockets (best druggability 0.55). MolNFT v1 #94230 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4HQE
- Type
- protein + DNA
- Length
- 247 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator qsrr; DNA (5'- D(*GP*GP*TP*AP*TP*AP*AP*TP*AP*AP*TP*TP*AP*TP*AP*C…
- UniProt
- Q99SD5
- Pockets
- 3 · best druggability 0.55
Structure
x-ray diffraction · 4 distinct chains · 56% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator qsrr | protein | 105 | 57% helix, 13% strand | Q99SD5 |
| B | Transcriptional regulator qsrr | protein | 108 | 56% helix, 13% strand | Q99SD5 |
| C | DNA (5'- D(*GP*GP*TP*AP*TP*AP*AP*TP*AP*AP*TP*TP*AP*TP*AP*CP*T)-3') | dna | 17 | — | — |
| D | DNA (5'- D(*AP*GP*TP*AP*TP*AP*AP*TP*TP*AP*TP*TP*AP*TP*AP*CP*C)-3') | dna | 17 | — | — |
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 260 | 0.55 | 0.77 | 33 | empty |
| 2 | 129 | 0.45 | 0.78 | 20 | empty |
| 3 | 56 | 0.37 | 0.80 | 14 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2344 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 773 Ų buried · 67 hydrogen bonds · nucleic-nucleic
- B–D · 403 Ų buried · 4 hydrogen bonds · protein-nucleic
- A–C · 386 Ų buried · 5 hydrogen bonds · protein-nucleic
- B–C · 335 Ų buried · 7 hydrogen bonds · protein-nucleic
Compared structures
- 4HQE · The crystal structure of QsrR-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 Q99SD5
- Elsewhere: RCSB PDB 4HQE · PDBe 4HQE · UniProt Q99SD5
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