MolNFT v1 · #18686 · protein
Crystal structure of the haloalcohol dehalogenase hhec complexed with bromide
1PWX · Halohydrin dehalogenase: “Crystal structure of the haloalcohol dehalogenase hhec complexed with bromide”. X-ray diffraction, 1 ligand (BR), 9 pockets (best druggability 0.84). MolNFT v1 #18686 on GenesisL1: 3D structure, binding…
- PDB
- 1PWX
- Type
- protein
- Length
- 1,008 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Halohydrin dehalogenase
- UniProt
- Q93D82
- Ligands
- BR
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Halohydrin dehalogenase | protein | 252 | 47% helix, 14% strand | Q93D82 |
Ligands and binding sites
- BR · Bromide ion · ion · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.84 | 0.85 | 92 | empty |
| 2 | 105 | 0.52 | 0.82 | 25 | BR |
| 3 | 106 | 0.47 | 0.80 | 27 | BR |
| 4 | 77 | 0.37 | 0.77 | 17 | empty |
| 5 | 64 | 0.37 | 0.79 | 15 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1712 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1656 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1464 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1414 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 1172 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 1PWX · Crystal structure of the haloalcohol dehalogenase HheC complexed with bromide · the same entry in another collection · chain B against B, 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
- Every structure of UniProt Q93D82
- Elsewhere: RCSB PDB 1PWX · PDBe 1PWX · UniProt Q93D82
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