SMTL ID : 5mxc.1

Aleuria aurantia lectin (AAL) N224Q mutant in complex with alpha-methyl-L-fucoside

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.14 Å

Oligo State

homo-dimer

Ligands

10 x MFU: methyl alpha-L-fucopyranoside(Non-covalent)

MFU.1: 7 residues within 4Å: Chain A: R.25, E.37, I.75, I.77, Y.93, W.98 Ligands: GOL.2 7 PLIP interactions: 7 interactions with chain A Hydrophobic interactions: A:I.75, A:I.77, A:Y.93 Hydrogen bonds: A:R.25, A:E.37 Water bridges: A:Y.93 Salt bridges: A:R.25 MFU.3: 9 residues within 4Å: Chain A: R.78, E.90, V.92, G.101, Q.102, L.103, I.131, W.150, W.154 8 PLIP interactions: 8 interactions with chain A Hydrophobic interactions: A:I.131, A:W.150 Hydrogen bonds: A:E.90, A:Q.102, A:Q.102, A:L.103 Water bridges: A:R.78 Salt bridges: A:R.78 MFU.4: 7 residues within 4Å: Chain A: W.121, R.132, E.147, A.158, L.179, W.195, W.200 7 PLIP interactions: 7 interactions with chain A Hydrophobic interactions: A:W.121, A:L.179 Hydrogen bonds: A:E.147, A:A.158 Water bridges: A:S.151, A:W.200 Salt bridges: A:R.132 MFU.5: 10 residues within 4Å: Chain A: I.174, R.180, E.192, Y.201, G.203, G.204, F.205, I.226, Y.242, W.246 10 PLIP interactions: 10 interactions with chain A Hydrophobic interactions: A:I.174, A:Y.242 Hydrogen bonds: A:E.192, A:G.204, A:F.205 Water bridges: A:R.180, A:G.204, A:Y.242, A:W.246 Salt bridges: A:R.180 MFU.6: 7 residues within 4Å: Chain A: R.227, E.239, I.275, I.277, W.293, W.299 Ligands: GOL.7 6 PLIP interactions: 6 interactions with chain A Hydrophobic interactions: A:I.275, A:I.277 Hydrogen bonds: A:E.239 Water bridges: A:R.227, A:R.227 Salt bridges: A:R.227 MFU.9: 7 residues within 4Å: Chain B: R.25, E.37, I.75, I.77, Y.93, W.98 Ligands: GOL.10 8 PLIP interactions: 8 interactions with chain B Hydrophobic interactions: B:I.75, B:I.77, B:Y.93 Hydrogen bonds: B:R.25, B:E.37 Water bridges: B:Y.93, B:Y.93 Salt bridges: B:R.25 MFU.11: 9 residues within 4Å: Chain B: R.78, E.90, V.92, G.101, Q.102, L.103, I.131, W.150, W.154 8 PLIP interactions: 8 interactions with chain B Hydrophobic interactions: B:I.131, B:W.150 Hydrogen bonds: B:E.90, B:Q.102, B:Q.102, B:L.103 Water bridges: B:R.78 Salt bridges: B:R.78 MFU.12: 7 residues within 4Å: Chain B: W.121, R.132, E.147, A.158, L.179, W.195, W.200 7 PLIP interactions: 7 interactions with chain B Hydrophobic interactions: B:W.121, B:L.179 Hydrogen bonds: B:E.147, B:A.158 Water bridges: B:S.151, B:W.200 Salt bridges: B:R.132 MFU.13: 10 residues within 4Å: Chain B: I.174, R.180, E.192, Y.201, G.203, G.204, F.205, I.226, Y.242, W.246 9 PLIP interactions: 9 interactions with chain B Hydrophobic interactions: B:I.174, B:Y.242 Hydrogen bonds: B:E.192, B:G.204, B:F.205 Water bridges: B:R.180, B:G.204, B:W.246 Salt bridges: B:R.180 MFU.14: 7 residues within 4Å: Chain B: R.227, E.239, I.275, I.277, W.293, W.299 Ligands: GOL.15 6 PLIP interactions: 6 interactions with chain B Hydrophobic interactions: B:I.275, B:I.277 Hydrogen bonds: B:E.239 Water bridges: B:R.227, B:R.227 Salt bridges: B:R.227

6 x GOL: GLYCEROL(Non-functional Binders)

GOL.2: 8 residues within 4Å: Chain A: E.37, Q.39, Q.52, N.53, V.54, I.55, W.98 Ligands: MFU.1 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:E.37, A:Q.39, A:N.53, A:W.98 GOL.7: 6 residues within 4Å: Chain A: E.239, G.250, Q.251, I.252, W.299 Ligands: MFU.6 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:Q.251 Water bridges: A:N.247, A:N.247, A:Q.251 GOL.8: 9 residues within 4Å: Chain A: G.212, V.213, S.214, Q.231, K.232, G.233, D.264, T.265, F.266 9 PLIP interactions: 9 interactions with chain A Hydrogen bonds: A:V.213, A:G.233, A:D.264 Water bridges: A:G.233, A:D.264, A:D.264, A:D.264, A:D.264, A:T.265 GOL.10: 8 residues within 4Å: Chain B: E.37, Q.39, Q.52, N.53, V.54, I.55, W.98 Ligands: MFU.9 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:Q.39, B:N.53, B:W.98 GOL.15: 6 residues within 4Å: Chain B: E.239, G.250, Q.251, I.252, W.299 Ligands: MFU.14 4 PLIP interactions: 4 interactions with chain B Hydrogen bonds: B:Q.251 Water bridges: B:E.239, B:N.247, B:Q.251 GOL.16: 9 residues within 4Å: Chain B: G.212, V.213, S.214, Q.231, K.232, G.233, D.264, T.265, F.266 5 PLIP interactions: 5 interactions with chain B Hydrogen bonds: B:V.213, B:G.233, B:D.264 Water bridges: B:G.233, B:D.264

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Houser, J. et al., Influence of Trp flipping on carbohydrate binding in lectins. An example on Aleuria aurantia lectin AAL. PLoS ONE (2017)

Release Date

2017-12-20

Peptides

Fucose-specific lectin: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
A

Fucose-specific lectin