MolNFT v1 · #94700 · protein
Crystal structure of bacillus stearothermophilus phosphofructokinase mutant T156A bound to pep
4I4I · 6-phosphofructokinase: “Crystal structure of bacillus stearothermophilus phosphofructokinase mutant T156A bound to pep”. X-ray diffraction, 1 ligand (PEP), 16 pockets (best druggability 0.85). MolNFT v1 #94700 on GenesisL1: 3D…
- PDB
- 4I4I
- Type
- protein
- Length
- 1,276 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 6-phosphofructokinase
- EC
- 2.7.1.11
- UniProt
- P00512
- Ligands
- PEP
- Pockets
- 16 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 6-phosphofructokinase (EC 2.7.1.11) | protein | 319 | 44% helix, 19% strand | P00512 |
Ligands and binding sites
- PEP · Phosphoenolpyruvate · ligand · 4 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1197 | 0.85 | 0.86 | 81 | empty |
| 2 | 137 | 0.79 | 0.96 | 23 | empty |
| 3 | 97 | 0.75 | 0.96 | 27 | empty |
| 4 | 733 | 0.74 | 0.80 | 68 | PEP |
| 5 | 698 | 0.72 | 0.79 | 62 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2265 Ų buried · 26 hydrogen bonds · protein-protein
- A–B · 2248 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 1259 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 1173 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 93 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4I4I · Crystal Structure of Bacillus stearothermophilus Phosphofructokinase mutant T156A bound… · the same entry in another collection · chain A against A, TM-score 1.00
- P00512 · AlphaFold monomer V2.0 prediction for ATP-dependent 6-phosphofructokinase (P00512) · 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 P00512
- Elsewhere: RCSB PDB 4I4I · PDBe 4I4I · UniProt P00512
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