MolNFT v1 · #98090 · protein
Crystal structure of dehalogenase HALOTAG2 with halts at the resolution 1.8A. northeast structural genomics consortium (nesg) target OR150
4KYV: “Crystal structure of dehalogenase HALOTAG2 with halts at the resolution 1.8A. northeast structural genomics…”. X-ray diffraction, 2 ligands (1Q9, NA), 5 pockets (best druggability 0.81). MolNFT v1 #98090 on GenesisL1: 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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