Research workbench
1.80 a resolution structure of wt bfrb from pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14)
Analyse 1.80 a resolution structure of wt bfrb from pseudomonas aeruginosa in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6NLL
- Type
- protein
- Length
- 1,863 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ferroxidase
- EC
- 1.16.3.1
- UniProt
- Q9HY79
- Ligands
- KT4, HEM, FE2
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F, L | Ferroxidase (EC 1.16.3.1) | protein | 156 | 78% helix, 0% strand | Q9HY79 |
| B, C, D, E, G, H, I, J, K | Ferroxidase (EC 1.16.3.1) | protein | 155 | 79% helix, 0% strand | Q9HY79 |
Ligands and binding sites
- KT4 · 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione · ligand · 12 copies · chains A, B, E, C, I, D, F, K, G, H, J, L
- HEM · Protoporphyrin IX containing Fe · ligand · 7 copies · chains A, D, B, E, F, K, H, J, C, I, L
- FE2 · Fe (II) ion · metal · 3 copies · chains A, E, J, K, B, C, G, L, D, F, I
- PG4 · Tetraethylene glycol · additive · 23 copies · chains A, J, B, C, E, G, I, D, K, F, L, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 85 | 0.74 | 0.96 | 13 | empty |
| 2 | 76 | 0.72 | 0.96 | 13 | empty |
| 3 | 214 | 0.72 | 0.88 | 30 | HEM |
| 4 | 206 | 0.72 | 0.88 | 30 | HEM |
| 5 | 209 | 0.72 | 0.87 | 33 | HEM |
Interfaces
27 interfaces between chains.
- C–I · 904 Ų buried · 12 hydrogen bonds · protein-protein
- H–J · 900 Ų buried · 12 hydrogen bonds · protein-protein
- F–K · 898 Ų buried · 12 hydrogen bonds · protein-protein
- B–E · 897 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 574 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6NLL · 1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a… · 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 Q9HY79
- Elsewhere: RCSB PDB 6NLL · PDBe 6NLL · UniProt Q9HY79
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.