MolNFT v1 · #68395 · protein
Crystal structure of PHZA/B from burkholderia cepacia R18194 in complex with 5-bromo-2-((1S,3R)-3-CARBOXYCYCLOHEXYLAMINO)BENZOIC acid
3JUM · Phenazine biosynthesis protein A/B: “Crystal structure of PHZA/B from burkholderia cepacia R18194 in complex with…”. X-ray diffraction, 1 ligand (AOD), 4 pockets (best druggability 0.83). MolNFT v1 #68395 on GenesisL1: 3D structure…
- PDB
- 3JUM
- Type
- protein
- Length
- 315 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenazine biosynthesis protein A/B
- UniProt
- Q396C9
- Ligands
- AOD
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenazine biosynthesis protein A/B | protein | 157 | 34% helix, 36% strand | Q396C9 |
| B | Phenazine biosynthesis protein A/B | protein | 158 | 33% helix, 36% strand | Q396C9 |
Ligands and binding sites
- AOD · 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid · ligand · 2 copies · chains A, B
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 | 188 | 0.83 | 0.97 | 31 | AOD |
| 2 | 214 | 0.82 | 0.95 | 39 | AOD |
| 3 | 72 | 0.48 | 0.83 | 23 | empty |
| 4 | 50 | 0.34 | 0.79 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2260 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
- 3JUM · Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in 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 3JUM · PDBe 3JUM · UniProt Q396C9
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