MolNFT v1 · #164162 · protein
Structure of hyperstable haloalkane dehalogenase variant DHAA115
6SP5: “Structure of hyperstable haloalkane dehalogenase variant DHAA115”. X-ray diffraction, 1 ligand (SCN), 1 pocket (best druggability 0.60). MolNFT v1 #164162 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6SP5
- Type
- protein
- Length
- 582 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
- SCN
- Pockets
- 1 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Haloalkane dehalogenase (EC 3.8.1.5) | protein | 291 | 46% helix, 20% strand | P0A3G2 |
Ligands and binding sites
- SCN · Thiocyanate ion · ion · 6 copies · chains A, B
- B3P · 2-[3-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-propylamino]-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 441 | 0.60 | 0.75 | 47 | empty |
Interfaces
1 interface between chains.
- A–B · 288 Ų buried · 0 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 P0A3G2
- Elsewhere: RCSB PDB 6SP5 · PDBe 6SP5 · UniProt P0A3G2
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