MolNFT v1 · #68396 · protein
Crystal structure of PHZA/B from burkholderia cepacia R18194 in simultaneous complex with racemic 5-bromo-2-(piperidin-3-ylamino) benzoic acid
3JUN · Phenazine biosynthesis protein A/B: “Crystal structure of PHZA/B from burkholderia cepacia R18194 in simultaneous complex with racemic…”. X-ray diffraction, 2 ligands (AJD, AKD), 3 pockets (best druggability 0.81). MolNFT v1 #68396…
- PDB
- 3JUN
- Type
- protein
- Length
- 304 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenazine biosynthesis protein A/B
- UniProt
- Q396C9
- Ligands
- AJD, AKD
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenazine biosynthesis protein A/B | protein | 151 | 33% helix, 37% strand | Q396C9 |
| B | Phenazine biosynthesis protein A/B | protein | 153 | 35% helix, 37% strand | Q396C9 |
Ligands and binding sites
- AJD · 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid · ligand · 2 copies · chains A, B
- AKD · 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 433 | 0.81 | 0.89 | 36 | AJD, AKD |
| 2 | 382 | 0.80 | 0.89 | 33 | AJD, AKD |
| 3 | 118 | 0.55 | 0.83 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 1825 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 3JUN · Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in simultaneous complex with… · the same entry in another collection · 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 Q396C9
- Elsewhere: RCSB PDB 3JUN · PDBe 3JUN · UniProt Q396C9
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