MolNFT v1 · #136597 · protein
X-ray crystal structure of apo halotag
5UY1 · Haloalkane dehalogenase: “X-ray crystal structure of apo halotag”. X-ray diffraction, 1 ligand (CL), 5 pockets (best druggability 0.75). MolNFT v1 #136597 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5UY1
- Type
- protein
- Length
- 580 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Haloalkane dehalogenase
- EC
- 3.8.1.5
- UniProt
- P0A3G2
- Ligands
- CL
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Haloalkane dehalogenase (EC 3.8.1.5) | protein | 290 | 47% helix, 20% strand | P0A3G2 |
Ligands and binding sites
- CL · Chloride ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 73 | 0.75 | 0.98 | 21 | EDO, CL |
| 2 | 214 | 0.64 | 0.83 | 34 | CL |
| 3 | 138 | 0.42 | 0.75 | 23 | empty |
| 4 | 51 | 0.42 | 0.83 | 12 | EDO |
| 5 | 82 | 0.40 | 0.78 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 147 Ų buried · 1 hydrogen bond · 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 P0A3G2
- Elsewhere: RCSB PDB 5UY1 · PDBe 5UY1 · UniProt P0A3G2
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