MolNFT v1 · #186564 · protein
Aspergillus fumigatus enolase bound to phosphoenolpyruvate and 2- phosphoglycerate
7RI0: “Aspergillus fumigatus enolase bound to phosphoenolpyruvate and 2- phosphoglycerate”. X-ray diffraction, 3 ligands (2PG, PEP, MG), 7 pockets (best druggability 0.73). MolNFT v1 #186564 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7RI0
- Type
- protein
- Length
- 861 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enolase
- EC
- 4.2.1.11
- UniProt
- Q96X30
- Ligands
- 2PG, PEP, MG
- Pockets
- 7 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enolase (EC 4.2.1.11) | protein | 430 | 46% helix, 18% strand | Q96X30 |
| B | Enolase (EC 4.2.1.11) | protein | 431 | 44% helix, 18% strand | Q96X30 |
Ligands and binding sites
- 2PG · 2-phosphoglyceric acid · ligand · chains A
- PEP · Phosphoenolpyruvate · ligand · chains B
- MG · Magnesium ion · metal · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1043 | 0.73 | 0.76 | 52 | empty |
| 2 | 355 | 0.64 | 0.80 | 56 | MG, PEP |
| 3 | 160 | 0.46 | 0.76 | 34 | empty |
| 4 | 97 | 0.40 | 0.77 | 17 | empty |
| 5 | 62 | 0.40 | 0.80 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1837 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 7RI0 · Aspergillus fumigatus Enolase Bound to Phosphoenolpyruvate and 2-Phosphoglycerate · the same entry in another collection · chain A against A, TM-score 1.00
- Q96X30 · AlphaFold monomer V2.0 prediction for enolase (Q96X30) · a predicted model of the same protein · 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 Q96X30
- Elsewhere: RCSB PDB 7RI0 · PDBe 7RI0 · UniProt Q96X30
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