MolNFT v1 · #70783 · protein
The crystal structure of a pas domain from a sensory box histidine kinase regulator from geobacter sulfurreducens to 2.5A
3LUQ · Sensor protein: “The crystal structure of a pas domain from a sensory box histidine kinase regulator from geobacter…”. X-ray diffraction, 1 ligand (SO4), 9 pockets (best druggability 0.81). MolNFT v1 #70783 on GenesisL1: 3D…
- PDB
- 3LUQ
- Type
- protein
- Length
- 450 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sensor protein
- EC
- 2.7.13.3
- UniProt
- Q74DA3
- Ligands
- SO4
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 26% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sensor protein (EC 2.7.13.3) | protein | 112 | 26% helix, 38% strand | Q74DA3 |
| B, C | Sensor protein (EC 2.7.13.3) | protein | 114 | 27% helix, 35% strand | Q74DA3 |
| D | Sensor protein (EC 2.7.13.3) | protein | 110 | 26% helix, 38% strand | Q74DA3 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- PGE · Triethylene glycol · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 931 | 0.81 | 0.83 | 51 | PGE |
| 2 | 720 | 0.80 | 0.84 | 52 | SO4, PGE |
| 3 | 240 | 0.62 | 0.81 | 30 | empty |
| 4 | 218 | 0.57 | 0.79 | 24 | PGE |
| 5 | 184 | 0.55 | 0.79 | 21 | PGE |
Interfaces
6 interfaces between chains.
- A–B · 486 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 471 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 463 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 368 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 264 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 3LUQ · The Crystal Structure of a PAS Domain from a Sensory Box Histidine Kinase Regulator from… · 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 Q74DA3
- Elsewhere: RCSB PDB 3LUQ · PDBe 3LUQ · UniProt Q74DA3
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