MolNFT v1 · #18689 · protein
Crystal structure of the haloalcohol dehalogenase hhec complexed with the haloalcohol mimic (R)-1-para-nitro- phenyl-2-azido-ethanol
1PX0 · Halohydrin dehalogenase: “Crystal structure of the haloalcohol dehalogenase hhec complexed with the haloalcohol mimic (R)-1-para-nitro…”. X-ray diffraction, 1 ligand (RPN), 14 pockets (best druggability 0.85). MolNFT v1 #18689 on…
- PDB
- 1PX0
- 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
- RPN
- Pockets
- 14 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Halohydrin dehalogenase | protein | 252 | 48% helix, 13% strand | Q93D82 |
Ligands and binding sites
- RPN · (R)-1-para-nitro-phenyl-2-azido-ethanol · ligand · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1199 | 0.85 | 0.86 | 93 | empty |
| 2 | 103 | 0.58 | 0.85 | 20 | RPN |
| 3 | 95 | 0.57 | 0.85 | 22 | RPN |
| 4 | 109 | 0.56 | 0.84 | 25 | RPN |
| 5 | 87 | 0.55 | 0.85 | 19 | RPN |
Interfaces
6 interfaces between chains.
- A–B · 1722 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1661 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 1482 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 1478 Ų buried · 25 hydrogen bonds · protein-protein
- A–C · 1178 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 1PX0 · Crystal structure of the haloalcohol dehalogenase HheC complexed with the haloalcohol… · 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
- Every structure of UniProt Q93D82
- Elsewhere: RCSB PDB 1PX0 · PDBe 1PX0 · UniProt Q93D82
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