MolNFT v1 · #86054 · protein
Structure of the fimh lectin domain in the trigonal space group, in complex with a methoxy phenyl propynyl alpha-D-mannoside at 2.1 a resolution
4AV0: “Structure of the fimh lectin domain in the trigonal space group, in complex with a methoxy phenyl propynyl…”. X-ray diffraction, 3 ligands (HNV, NI, SO4), 2 pockets (best druggability 0.55). MolNFT v1 #86054 on GenesisL1: 3D…
- PDB
- 4AV0
- Type
- protein
- Length
- 316 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fimh
- UniProt
- A2IC68
- Ligands
- HNV, NI, SO4
- Pockets
- 2 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 6% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Fimh | protein | 158 | 6% helix, 53% strand | A2IC68 |
Ligands and binding sites
- HNV · 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside · ligand · 2 copies · chains A, B
- NI · Nickel (II) ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 195 | 0.55 | 0.79 | 40 | empty |
| 2 | 55 | 0.37 | 0.80 | 14 | HNV |
Interfaces
1 interface between chains.
- A–B · 532 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4AV0 · Structure of the FimH lectin domain in the trigonal space group, 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 A2IC68
- Elsewhere: RCSB PDB 4AV0 · PDBe 4AV0 · UniProt A2IC68
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