MolNFT v1 · #103876 · protein
Crystal structure of the escherichia COLI alkanesulfonate FMN reductase ssue in apo form
4PTY: “Crystal structure of the escherichia COLI alkanesulfonate FMN reductase ssue in apo form”. X-ray diffraction, 1 ligand (PO4), 7 pockets (best druggability 0.72). MolNFT v1 #103876 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4PTY
- Type
- protein
- Length
- 695 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FMN reductase ssue
- EC
- 1.5.1.38
- UniProt
- P80644
- Ligands
- PO4
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C, B | FMN reductase ssue (EC 1.5.1.38) | protein | 173 | 44% helix, 25% strand | P80644 |
| A | FMN reductase ssue (EC 1.5.1.38) | protein | 174 | 44% helix, 24% strand | P80644 |
| D | FMN reductase ssue (EC 1.5.1.38) | protein | 175 | 43% helix, 24% strand | P80644 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 5 copies · chains C, D, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.72 | 0.85 | 52 | GOL |
| 2 | 179 | 0.56 | 0.80 | 25 | GOL |
| 3 | 176 | 0.53 | 0.79 | 23 | GOL |
| 4 | 136 | 0.45 | 0.77 | 34 | empty |
| 5 | 138 | 0.44 | 0.76 | 33 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1233 Ų buried · 16 hydrogen bonds · protein-protein
- C–A · 749 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 744 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4PTY · Crystal structure of the Escherichia coli alkanesulfonate FMN reductase SsuE in apo form · the same entry in another collection · chain C against C, TM-score 1.00
- P80644 · AlphaFold monomer V2.0 prediction for FMN reductase (NADPH) (P80644) · a predicted model of the same protein · chain C 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 P80644
- Elsewhere: RCSB PDB 4PTY · PDBe 4PTY · UniProt P80644
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