MolNFT v1 · #128852 · protein
Crystal structure of the novel halohydrin dehalogenase hheg
5O30 · Putative oxidoreductase: “Crystal structure of the novel halohydrin dehalogenase hheg”. X-ray diffraction, 20 pockets (best druggability 0.78). MolNFT v1 #128852 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5O30
- Type
- protein
- Length
- 2,572 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative oxidoreductase
- UniProt
- M5A5Y8
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, E, G, H, I, J | Putative oxidoreductase | protein | 257 | 47% helix, 15% strand | M5A5Y8 |
| B, F | Putative oxidoreductase | protein | 258 | 46% helix, 15% strand | M5A5Y8 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1181 | 0.78 | 0.80 | 69 | empty |
| 2 | 703 | 0.75 | 0.80 | 70 | empty |
| 3 | 154 | 0.71 | 0.90 | 23 | empty |
| 4 | 146 | 0.70 | 0.90 | 21 | GOL |
| 5 | 141 | 0.69 | 0.89 | 21 | empty |
Interfaces
10 interfaces between chains.
- B–C · 1573 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 1572 Ų buried · 25 hydrogen bonds · protein-protein
- I–J · 1339 Ų buried · 17 hydrogen bonds · protein-protein
- G–H · 1328 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 1324 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 5O30 · Crystal structure of the novel halohydrin dehalogenase HheG · 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 M5A5Y8
- Elsewhere: RCSB PDB 5O30 · PDBe 5O30 · UniProt M5A5Y8
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