MolNFT v1 · #147058 · protein
Crystal structure of the ALR8543 protein in complex with oleic acid and magnesium ion from nostoc sp. pcc 7120, northeast structural genomics consortium target NSR141
6E12: “Crystal structure of the ALR8543 protein in complex with oleic acid and magnesium ion from nostoc sp. pcc…”. X-ray diffraction, 3 ligands (OLA, MG, CL), 5 pockets (best druggability 0.67). MolNFT v1 #147058 on GenesisL1: 3D…
- PDB
- 6E12
- Type
- protein
- Length
- 422 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALR8543 protein
- UniProt
- Q8YJY7
- Ligands
- OLA, MG, CL
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALR8543 protein | protein | 210 | 68% helix, 1% strand | Q8YJY7 |
| B | ALR8543 protein | protein | 212 | 67% helix, 1% strand | Q8YJY7 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains B
- CL · Chloride ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 420 | 0.67 | 0.79 | 44 | OLA, MG |
| 2 | 286 | 0.62 | 0.79 | 34 | OLA |
| 3 | 52 | 0.30 | 0.76 | 15 | empty |
| 4 | 54 | 0.29 | 0.75 | 16 | empty |
| 5 | 52 | 0.28 | 0.75 | 13 | CL |
Interfaces
1 interface between chains.
- A–B · 1682 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 15 modified (engineered).
Compared structures
- 6E12 · Crystal Structure of the Alr8543 protein in complex with Oleic Acid and magnesium ion… · 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 Q8YJY7
- Elsewhere: RCSB PDB 6E12 · PDBe 6E12 · UniProt Q8YJY7
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