MolNFT v1 · #94891 · protein
Hydratase from lactobacillus acidophilus - semet derivative (apo lah)
4IA5 · Myosin-crossreactive antigen: “Hydratase from lactobacillus acidophilus - semet derivative (apo lah)”. X-ray diffraction, 3 ligands (K, NA, PO4), 8 pockets (best druggability 0.85). MolNFT v1 #94891 on GenesisL1: 3D structure…
- PDB
- 4IA5
- Type
- protein
- Length
- 1,156 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Myosin-crossreactive antigen
- UniProt
- Q5FL96
- Ligands
- K, NA, PO4
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Myosin-crossreactive antigen | protein | 577 | 35% helix, 18% strand | Q5FL96 |
| B | Myosin-crossreactive antigen | protein | 579 | 36% helix, 17% strand | Q5FL96 |
Ligands and binding sites
- K · Potassium ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · chains B
- PO4 · Phosphate ion · ion · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 5 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 955 | 0.85 | 0.86 | 83 | MPD, GOL |
| 2 | 937 | 0.84 | 0.85 | 86 | MPD |
| 3 | 1080 | 0.79 | 0.80 | 92 | empty |
| 4 | 99 | 0.76 | 0.97 | 32 | K |
| 5 | 591 | 0.64 | 0.75 | 63 | PO4 |
Interfaces
1 interface between chains.
- A–B · 2491 Ų buried · 41 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 modified (engineered).
Compared structures
- 4IA5 · Hydratase from Lactobacillus acidophilus - SeMet derivative (apo LAH) · 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 Q5FL96
- Elsewhere: RCSB PDB 4IA5 · PDBe 4IA5 · UniProt Q5FL96
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