MolNFT v1 · #127961 · protein
Crystal structure of the ferric enterobactin receptor (pfea) from pseudomonas aeruginosa in complex with the tris-catechol vector
5NC3: “Crystal structure of the ferric enterobactin receptor (pfea) from pseudomonas aeruginosa in complex with the…”. X-ray diffraction, 2 ligands (8SW, FE), 10 pockets (best druggability 0.86). MolNFT v1 #127961 on GenesisL1: 3D…
- PDB
- 5NC3
- Type
- protein
- Length
- 705 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ferric enterobactin receptor
- UniProt
- Q05098
- Ligands
- 8SW, FE
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 8% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ferric enterobactin receptor | protein | 705 | 8% helix, 53% strand | Q05098 |
Ligands and binding sites
- 8SW · ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide · ligand · chains A
- FE · Fe (III) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 490 | 0.86 | 0.93 | 58 | empty |
| 2 | 592 | 0.79 | 0.85 | 83 | empty |
| 3 | 153 | 0.78 | 0.95 | 32 | empty |
| 4 | 75 | 0.73 | 0.97 | 31 | empty |
| 5 | 72 | 0.72 | 0.97 | 23 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5NC3 · Crystal structure of the ferric enterobactin receptor (PfeA) from Pseudomonas aeruginosa… · the same entry in another collection · chain A against A, TM-score 1.00
- Q05098 · AlphaFold monomer V2.0 prediction for ferric enterobactin receptor (Q05098) · a predicted model of the same protein · 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 Q05098
- Elsewhere: RCSB PDB 5NC3 · PDBe 5NC3 · UniProt Q05098
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