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Substrate bound structure of the ectoine utilization protein eutd (doea) from halomonas elongata
Analyse Substrate bound structure of the ectoine utilization protein eutd (doea) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6TWK
- Type
- protein
- Length
- 793 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ectoine hydrolase doea
- EC
- 3.4.-.-
- UniProt
- A0A1B8NWR1
- Ligands
- P4B, 4CS
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ectoine hydrolase doea (EC 3.4.-.-) | protein | 397 | 37% helix, 21% strand | A0A1B8NWR1 |
| B | Ectoine hydrolase doea (EC 3.4.-.-) | protein | 396 | 37% helix, 22% strand | A0A1B8NWR1 |
Ligands and binding sites
- P4B · (2~{R})-4-azanyl-2-[[(1~{S})-1-oxidanylethyl]amino]butanoic acid · ligand · chains A, B
- 4CS · (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 955 | 0.82 | 0.84 | 85 | 4CS |
| 2 | 57 | 0.72 | 0.98 | 18 | P4B |
| 3 | 412 | 0.70 | 0.82 | 47 | empty |
| 4 | 284 | 0.69 | 0.84 | 36 | empty |
| 5 | 222 | 0.68 | 0.85 | 48 | empty |
Interfaces
1 interface between chains.
- A–B · 2969 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6TWK · Substrate bound structure of the Ectoine utilization protein EutD (DoeA) from Halomonas… · 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 A0A1B8NWR1
- Elsewhere: RCSB PDB 6TWK · PDBe 6TWK · UniProt A0A1B8NWR1
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