Research workbench
The crystal structure of the pas domain in complex with ethanol of a transcriptional regulator in the luxr family from burkholderia thailandensis to 1.65A
Analyse The crystal structure of the pas domain in complex with ethanol of a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MQQ
- Type
- protein
- Length
- 231 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator, luxr family
- UniProt
- Q2SVC5
- Ligands
- NA
- Pockets
- 2 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator, luxr family | protein | 113 | 35% helix, 33% strand | Q2SVC5 |
| B | Transcriptional regulator, luxr family | protein | 118 | 33% helix, 32% strand | Q2SVC5 |
Ligands and binding sites
- NA · Sodium ion · metal · 2 copies · chains A, B
- EOH · Ethanol · additive · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 177 | 0.51 | 0.78 | 28 | EOH |
| 2 | 78 | 0.33 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1533 Ų buried · 20 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 3MQQ · The Crystal Structure of the PAS domain in complex with Ethanol of a Transcriptional… · 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 Q2SVC5
- Elsewhere: RCSB PDB 3MQQ · PDBe 3MQQ · UniProt Q2SVC5
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