MolNFT v1 · #86418 · protein
In meso structure of alginate transporter, alge, from pseudomoas aeruginosa, PAO1. crystal form 3.
4B61 · Alginate production protein alge: “In meso structure of alginate transporter, alge, from pseudomoas aeruginosa, PAO1. crystal form 3.”. X-ray diffraction, 4 ligands (78M, 78N, CU), 8 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 4B61
- Type
- protein
- Length
- 868 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alginate production protein alge
- UniProt
- P18895
- Ligands
- 78M, 78N, CU, MG
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 1% helix, 57% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alginate production protein alge | protein | 429 | 1% helix, 58% strand | P18895 |
| B | Alginate production protein alge | protein | 439 | 1% helix, 56% strand | P18895 |
Ligands and binding sites
- 78M · (2S)-2,3-dihydroxypropyl(7z)-pentadec-7-enoate · ligand · 22 copies · chains A, B
- 78N · (2R)-2,3-dihydroxypropyl(7z)-pentadec-7-enoate · ligand · 2 copies · chains A
- CU · Copper (II) ion · metal · 4 copies · chains A, B
- MG · Magnesium ion · metal · chains A
- LDA · Lauryl dimethylamine-N-oxide · additive · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 856 | 0.76 | 0.80 | 75 | empty |
| 2 | 70 | 0.72 | 0.98 | 24 | empty |
| 3 | 733 | 0.72 | 0.79 | 70 | CU |
| 4 | 727 | 0.72 | 0.79 | 67 | empty |
| 5 | 738 | 0.72 | 0.78 | 73 | empty |
Interfaces
1 interface between chains.
- A–B · 690 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4B61 · In meso structure of alginate transporter, AlgE, from Pseudomoas aeruginosa, PAO1.… · the same entry in another collection · chain A against A, TM-score 1.00
- P18895 · AlphaFold monomer V2.0 prediction for alginate production protein alge (P18895) · a predicted model of the same protein · chain B 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 P18895
- Elsewhere: RCSB PDB 4B61 · PDBe 4B61 · UniProt P18895
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