MolNFT v2 · #216639 · protein
Pseudomonas aeruginosa FabF C164A mutant in complex with(S)-2-(1H-pyrazole-3-carboxamido)butanoic acid
8PFZ · 3-oxoacyl-[acyl-carrier-protein] synthase 2: “Pseudomonas aeruginosa FabF C164A mutant in complex with(S)-2-(1H-pyrazole-3-carboxamido)butanoic acid”. X-ray diffraction at 1.78, 3 ligands (YQI, PO4, CL), 5 pockets (best druggability…
- PDB
- 8PFZ
- Type
- protein
- Length
- 821 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.78
- Source
- Pseudomonas aeruginosa
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 2
- EC
- 2.3.1.179
- UniProt
- G3XDA2
- Ligands
- YQI, PO4, CL
- Pockets
- 5 · best druggability 0.69
Structure
x-ray diffraction · resolution 1.78 · 2 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] synthase 2 (EC 2.3.1.179) | protein | 410 | 39% helix, 21% strand | G3XDA2 |
| B | 3-oxoacyl-[acyl-carrier-protein] synthase 2 (EC 2.3.1.179) | protein | 411 | 38% helix, 21% strand | G3XDA2 |
Ligands and binding sites
- YQI · (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A
- CL · Chloride ion · ion · chains B
- FMT · Formic acid · additive · 14 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.69 | 0.88 | 38 | YQI, FMT |
| 2 | 450 | 0.69 | 0.80 | 71 | DMS, FMT, YQI |
| 3 | 77 | 0.34 | 0.76 | 14 | DMS |
| 4 | 70 | 0.34 | 0.76 | 14 | DMS |
| 5 | 58 | 0.27 | 0.73 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 251 Ų buried · 4 hydrogen bonds · protein-protein
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 G3XDA2
- Elsewhere: RCSB PDB 8PFZ · PDBe 8PFZ · UniProt G3XDA2
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