MolNFT v1 · #47253 · protein
Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with naphthol as-E phosphate, a competitive inhibitor
2OT1 · Fructose-bisphosphate aldolase a: “Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with naphthol as-E phosphate, a competitive…”. X-ray diffraction, 1 ligand (N3P), 17 pockets (best druggability 0.88). MolNFT v1…
- PDB
- 2OT1
- Type
- protein
- Length
- 1,399 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
- N3P
- Pockets
- 17 · best druggability 0.88
Structure
x-ray diffraction · 3 distinct chains · 46% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Fructose-bisphosphate aldolase a (EC 4.1.2.13) | protein | 349 | 45% helix, 15% strand | P00883 |
| B | Fructose-bisphosphate aldolase a (EC 4.1.2.13) | protein | 350 | 46% helix, 15% strand | P00883 |
| C | Fructose-bisphosphate aldolase a (EC 4.1.2.13) | protein | 351 | 45% helix, 15% strand | P00883 |
Ligands and binding sites
- N3P · N-(4-chlorophenyl)-3-(phosphonooxy)naphthalene-2-carboxamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 942 | 0.88 | 0.90 | 114 | empty |
| 2 | 569 | 0.83 | 0.89 | 72 | empty |
| 3 | 606 | 0.82 | 0.87 | 77 | empty |
| 4 | 147 | 0.66 | 0.87 | 44 | empty |
| 5 | 167 | 0.66 | 0.86 | 46 | empty |
Interfaces
6 interfaces between chains.
- B–C · 1710 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 1702 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 1230 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 1213 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 100 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2OT1 · Fructose-1,6-bisphosphate aldolase from rabbit muscle in complex with naphthol AS-E… · 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 A 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 2OT1 · PDBe 2OT1 · UniProt P00883
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