MolNFT v1 · #109747 · protein
Crystal structure of the L74F/M78F/L103V/L114V/I116V/F139V/L147V mutant of leh
4XBX · Limonene-1,2-epoxide hydrolase: “Crystal structure of the L74F/M78F/L103V/L114V/I116V/F139V/L147V mutant of leh”. X-ray diffraction, 10 pockets (best druggability 0.79). MolNFT v1 #109747 on GenesisL1: 3D structure, binding sites…
- PDB
- 4XBX
- Type
- protein
- Length
- 589 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Limonene-1,2-epoxide hydrolase
- EC
- 3.3.2.8
- UniProt
- Q9ZAG3
- Pockets
- 10 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Limonene-1,2-epoxide hydrolase (EC 3.3.2.8) | protein | 149 | 28% helix, 36% strand | Q9ZAG3 |
| B, D | Limonene-1,2-epoxide hydrolase (EC 3.3.2.8) | protein | 145 | 33% helix, 37% strand | Q9ZAG3 |
| C | Limonene-1,2-epoxide hydrolase (EC 3.3.2.8) | protein | 150 | 28% helix, 36% strand | Q9ZAG3 |
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1142 | 0.79 | 0.81 | 89 | empty |
| 2 | 158 | 0.71 | 0.89 | 28 | empty |
| 3 | 148 | 0.69 | 0.88 | 25 | empty |
| 4 | 155 | 0.69 | 0.87 | 27 | empty |
| 5 | 93 | 0.38 | 0.76 | 24 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1708 Ų buried · 31 hydrogen bonds · protein-protein
- C–D · 1700 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 361 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4XBX · Crystal Structure of the L74F/M78F/L103V/L114V/I116V/F139V/L147V mutant of LEH · the same entry in another collection · chain A against A, TM-score 1.00
- Q9ZAG3 · AlphaFold monomer V2.0 prediction for limonene-1,2-epoxide hydrolase (Q9ZAG3) · 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 Q9ZAG3
- Elsewhere: RCSB PDB 4XBX · PDBe 4XBX · UniProt Q9ZAG3
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