Research workbench
X-ray structure of the complex of haloalkane dehalogenase HALOTAG7 with halts, northeast structural genomics consortium (nesg) target OR151
Analyse X-ray structure of the complex of haloalkane dehalogenase HALOTAG7 with halts… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KAJ
- Type
- protein
- Length
- 300 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pentaethylene glycol
- EC
- 3.8.1.5
- UniProt
- P0A3G3
- Ligands
- 1Q9, MN, NA
- Pockets
- 1 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pentaethylene glycol (EC 3.8.1.5) | protein | 300 | 44% helix, 19% strand | P0A3G3 |
Ligands and binding sites
- 1Q9 · N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine · ligand · chains A
- MN · Manganese (II) ion · metal · 2 copies · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- GOL · Glycerol · additive · chains A
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 | 119 | 0.74 | 0.93 | 23 | 1Q9 |
Modifications
Observed in the structure: 7 modified (engineered).
Compared structures
- 4KAJ · X-Ray Structure of the complex of Haloalkane dehalogenase HaloTag7 with HALTS, Northeast… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A3G3 · AlphaFold monomer V2.0 prediction for haloalkane dehalogenase (P0A3G3) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P0A3G3
- Elsewhere: RCSB PDB 4KAJ · PDBe 4KAJ · UniProt P0A3G3
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