MolNFT v1 · #59218 · protein
Crystal structure of P.AERUGINOSA PA3702
3BRE · Probable two-component response regulator: “Crystal structure of P.AERUGINOSA PA3702”. X-ray diffraction, 2 ligands (C2E, MG), 3 pockets (best druggability 0.52). MolNFT v1 #59218 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3BRE
- Type
- protein
- Length
- 650 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable two-component response regulator
- UniProt
- Q9HXT9
- Ligands
- C2E, MG
- Pockets
- 3 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable two-component response regulator | protein | 322 | 48% helix, 21% strand | Q9HXT9 |
| B | Probable two-component response regulator | protein | 328 | 49% helix, 20% strand | Q9HXT9 |
Ligands and binding sites
- C2E · 9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10, 12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3, 2-D:3',2'-J][1,3,7,9,2, 8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) · ligand · 4 copies · chains A, B
- MG · Magnesium ion · metal · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 144 | 0.52 | 0.79 | 19 | empty |
| 2 | 104 | 0.38 | 0.75 | 20 | empty |
| 3 | 63 | 0.32 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1522 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3BRE · Crystal Structure of P.aeruginosa PA3702 · 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 Q9HXT9
- Elsewhere: RCSB PDB 3BRE · PDBe 3BRE · UniProt Q9HXT9
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