MolNFT v1 · #139386 · protein
Discovery and structural analysis of a phloretin hydrolase from the opportunistic pathogen mycobacterium abscessus
5XE5: “Discovery and structural analysis of a phloretin hydrolase from the opportunistic pathogen mycobacterium…”. X-ray diffraction, 1 ligand (MG), 7 pockets (best druggability 0.79). MolNFT v1 #139386 on GenesisL1: 3D structure, binding…
- PDB
- 5XE5
- Type
- protein
- Length
- 560 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phloretin hydrolase
- UniProt
- B1MK49
- Ligands
- MG
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phloretin hydrolase | protein | 280 | 38% helix, 25% strand | B1MK49 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 88 | 0.79 | 0.99 | 23 | EDO |
| 2 | 86 | 0.78 | 0.99 | 23 | MG |
| 3 | 86 | 0.76 | 0.97 | 19 | empty |
| 4 | 416 | 0.68 | 0.80 | 49 | EDO |
| 5 | 87 | 0.39 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1364 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 5XE5 · Discovery and structural analysis of a phloretin hydrolase from the opportunistic… · the same entry in another collection · chain A against A, TM-score 1.00
- B1MK49 · AlphaFold monomer V2.0 prediction for phloretin hydrolase (B1MK49) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 B1MK49
- Elsewhere: RCSB PDB 5XE5 · PDBe 5XE5 · UniProt B1MK49
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