SMTL ID : 6z6c.1 (1 other biounit)

Crystal structurel of FleA lectin in complex with a monovalent inhibitor

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.40 Å

Oligo State

monomer

Ligands

5 x Q9Q: 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside(Non-covalent)

Q9Q.1: 9 residues within 4Å: Chain A: S.22, H.25, R.27, E.39, E.43, L.71, I.74, Y.90, W.96 9 PLIP interactions: 9 interactions with chain A Hydrophobic interactions: A:L.71, A:I.74, A:Y.90 Hydrogen bonds: A:S.22, A:R.27, A:W.96 Water bridges: A:L.71 pi-Stacking: A:H.25 pi-Cation interactions: A:R.27 Q9Q.2: 12 residues within 4Å: Chain A: H.73, R.75, E.87, D.91, Y.97, G.99, G.100, L.101, L.125, L.127, W.143, W.148 9 PLIP interactions: 9 interactions with chain A Hydrophobic interactions: A:L.125, A:L.127, A:W.143, A:W.143 Hydrogen bonds: A:R.75, A:Y.97, A:G.100, A:L.101, A:W.148 Q9Q.3: 8 residues within 4Å: Chain A: R.128, E.140, M.142, N.144, T.152, I.178, Y.194, W.200 6 PLIP interactions: 6 interactions with chain A Hydrophobic interactions: A:I.178, A:Y.194 Hydrogen bonds: A:R.128, A:T.152, A:T.152, A:W.200 Q9Q.5: 7 residues within 4Å: Chain A: R.232, Q.244, D.255, F.276, P.281, L.283, W.301 7 PLIP interactions: 7 interactions with chain A Hydrophobic interactions: A:P.281, A:L.283, A:W.301 Hydrogen bonds: A:R.232, A:Q.244, A:D.255 Water bridges: A:D.255 Q9Q.6: 6 residues within 4Å: Chain A: L.26, Y.42, W.46, R.284, E.298, R.311 5 PLIP interactions: 5 interactions with chain A Hydrophobic interactions: A:L.26, A:Y.42 Hydrogen bonds: A:W.46, A:R.284 Water bridges: A:N.24

1 x GOL: GLYCEROL(Non-functional Binders)

GOL.4: 5 residues within 4Å: Chain A: Y.170, R.179, Q.191, M.231, W.247 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:Y.170, A:Y.170, A:R.179, A:Q.191, A:Q.191

1 x NA: SODIUM ION(Non-functional Binders)

NA.7: 1 residues within 4Å: Chain A: G.61 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:G.61

Links

RCSB   PDBe   PDBe-KB   PDBj   PDBsum   CATH   PLIP

Citation

Dussouy, C. et al., Hexavalent thiofucosides to probe the role of the Aspergillus fumigatus lectin FleA in fungal pathogenicity. Org.Biomol.Chem. (2021)

Release Date

2021-04-07

Peptides

Fucose-specific lectin: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
AAA

Fucose-specific lectin

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