MolNFT v1 · #134986 · protein
Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with the inhibitor 2-phosphate-naphthalene 6-bisphosphonate
5TLE · Fructose-bisphosphate aldolase a: “Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with the inhibitor 2-phosphate-naphthalene…”. X-ray diffraction, 1 ligand (RD1), 16 pockets (best druggability 0.89). MolNFT v1…
- PDB
- 5TLE
- Type
- protein
- Length
- 1,397 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fructose-bisphosphate aldolase a
- EC
- 4.1.2.13
- UniProt
- P00883
- Ligands
- RD1
- Pockets
- 16 · best druggability 0.89
Structure
x-ray diffraction · 3 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Fructose-bisphosphate aldolase a (EC 4.1.2.13) | protein | 349 | 47% helix, 15% strand | P00883 |
| C | Fructose-bisphosphate aldolase a (EC 4.1.2.13) | protein | 351 | 48% helix, 15% strand | P00883 |
| D | Fructose-bisphosphate aldolase a (EC 4.1.2.13) | protein | 348 | 46% helix, 16% strand | P00883 |
Ligands and binding sites
- RD1 · {[6-(phosphonooxy)naphthalen-2-yl]methylene}bis(phosphonic acid) · ligand · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1013 | 0.89 | 0.90 | 108 | empty |
| 2 | 525 | 0.83 | 0.89 | 72 | empty |
| 3 | 550 | 0.82 | 0.88 | 76 | empty |
| 4 | 365 | 0.67 | 0.81 | 46 | RD1 |
| 5 | 150 | 0.64 | 0.86 | 46 | GOL |
Interfaces
6 interfaces between chains.
- B–C · 1733 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 1725 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 1234 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1231 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 111 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5TLE · Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with the inhibitor… · the same entry in another collection · chain D against D, TM-score 1.00
- P00883 · AlphaFold monomer V2.0 prediction for fructose-bisphosphate aldolase a (P00883) · a predicted model of the same protein · chain D 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 P00883
- Elsewhere: RCSB PDB 5TLE · PDBe 5TLE · UniProt P00883
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