MolNFT v1 · #166626 · protein
The crystal structure of fbia from mycobacterium smegmatis, fo bound form
6UW1 · Phosphoenolpyruvate transferase: “The crystal structure of fbia from mycobacterium smegmatis, fo bound form”. X-ray diffraction, 2 ligands (FO1, CA), 4 pockets (best druggability 0.66). MolNFT v1 #166626 on GenesisL1: 3D structure…
- PDB
- 6UW1
- Type
- protein
- Length
- 639 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoenolpyruvate transferase
- EC
- 2.7.8.28
- UniProt
- A0QTG2
- Ligands
- FO1, CA
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Phosphoenolpyruvate transferase (EC 2.7.8.28) | protein | 319 | 39% helix, 20% strand | A0QTG2 |
| A | Phosphoenolpyruvate transferase (EC 2.7.8.28) | protein | 320 | 39% helix, 19% strand | A0QTG2 |
Ligands and binding sites
- FO1 · 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol · ligand · chains B
- CA · Calcium ion · metal · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 654 | 0.66 | 0.75 | 72 | empty |
| 2 | 388 | 0.65 | 0.79 | 46 | FO1 |
| 3 | 55 | 0.41 | 0.81 | 15 | empty |
| 4 | 51 | 0.27 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- B–A · 1235 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 6UW1 · The crystal structure of FbiA from Mycobacterium Smegmatis, Fo bound form · the same entry in another collection · chain B against B, TM-score 1.00
- A0QTG2 · AlphaFold monomer V2.0 prediction for phosphoenolpyruvate transferase (A0QTG2) · a predicted model of the same protein · chain B 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 A0QTG2
- Elsewhere: RCSB PDB 6UW1 · PDBe 6UW1 · UniProt A0QTG2
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