MolNFT v1 · #97321 · protein
Crystal structure of the HALOTAG2 protein at the resolution 2.3A, northeast structural genomics consortium (nesg) target OR150
4KAA · Haloalkane dehalogenase: “Crystal structure of the HALOTAG2 protein at the resolution 2.3A, northeast structural genomics consortium…”. X-ray diffraction, 1 ligand (NA), 2 pockets (best druggability 0.63). MolNFT v1 #97321 on…
- PDB
- 4KAA
- Type
- protein
- Length
- 587 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Haloalkane dehalogenase
- EC
- 3.8.1.5
- UniProt
- P0A3G3
- Ligands
- NA
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Haloalkane dehalogenase (EC 3.8.1.5) | protein | 294 | 46% helix, 19% strand | P0A3G3 |
| B | Haloalkane dehalogenase (EC 3.8.1.5) | protein | 293 | 46% helix, 19% strand | P0A3G3 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 256 | 0.63 | 0.82 | 35 | empty |
| 2 | 274 | 0.61 | 0.80 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 458 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 4KAA · Crystal structure of the halotag2 protein at the resolution 2.3A, Northeast Structural… · 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 B against A, TM-score 0.99
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 4KAA · PDBe 4KAA · UniProt P0A3G3
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