Research workbench
Crystal structure of dehalogenase HALOTAG2 with halts at the resolution 1.8A. northeast structural genomics consortium (nesg) target OR150
Analyse Crystal structure of dehalogenase HALOTAG2 with halts at the resolution 1.8A.… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KYV
- Type
- protein
- Length
- 598 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dehalogenase HALOTAG2
- Ligands
- 1Q9, NA
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dehalogenase HALOTAG2 | protein | 298 | 46% helix, 19% strand | — |
| B | Dehalogenase HALOTAG2 | protein | 300 | 45% helix, 19% strand | — |
Ligands and binding sites
- 1Q9 · N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 4 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 141 | 0.81 | 0.97 | 31 | 1Q9 |
| 2 | 97 | 0.77 | 0.97 | 22 | 1Q9 |
| 3 | 426 | 0.62 | 0.77 | 42 | empty |
| 4 | 52 | 0.42 | 0.83 | 13 | empty |
| 5 | 98 | 0.34 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 425 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 4KYV · Crystal Structure of dehalogenase HaloTag2 with HALTS at the resolution 1.8A. Northeast… · 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
- Elsewhere: RCSB PDB 4KYV · PDBe 4KYV
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