MolNFT v1 · #99909 · protein
Crystal structure of ectd from S. alaskensis with bound fe
4MHU · Ectoine hydroxylase: “Crystal structure of ectd from S. alaskensis with bound fe”. X-ray diffraction, 2 ligands (D9G, FE), 4 pockets (best druggability 0.69). MolNFT v1 #99909 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4MHU
- Type
- protein
- Length
- 561 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ectoine hydroxylase
- UniProt
- Q1GNW5
- Ligands
- D9G, FE
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ectoine hydroxylase | protein | 281 | 29% helix, 25% strand | Q1GNW5 |
| B | Ectoine hydroxylase | protein | 280 | 28% helix, 25% strand | Q1GNW5 |
Ligands and binding sites
- D9G · N-dodecyl-N,N-dimethylglycinate · ligand · chains A, B
- FE · Fe (III) ion · metal · 2 copies · chains A, B
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 | 391 | 0.69 | 0.81 | 52 | FE |
| 2 | 402 | 0.69 | 0.81 | 49 | empty |
| 3 | 382 | 0.69 | 0.81 | 41 | FE |
| 4 | 67 | 0.29 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 741 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
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 Q1GNW5
- Elsewhere: RCSB PDB 4MHU · PDBe 4MHU · UniProt Q1GNW5
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