SMTL ID : 6eke.1

crystal structure of a Pholiota squarrosa lectin unliganded

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.70 Å

Oligo State

homo-trimer

Ligands

5 x ZN: ZINC ION(Non-covalent)

ZN.1: 4 residues within 4Å: Chain A: D.28 Chain B: H.41 Ligands: ACT.2, ACT.5 4 PLIP interactions: 1 interactions with chain B, 1 interactions with chain A, 2 Ligand-Ligand interactions Metal complexes: B:H.41, A:D.28, ACT.2, ACT.5 ZN.4: 1 residues within 4Å: Chain A: D.25 2 PLIP interactions: 2 interactions with chain A Metal complexes: A:D.25, A:D.25 ZN.6: 2 residues within 4Å: Chain A: H.41 Chain C: D.28 2 PLIP interactions: 1 interactions with chain A, 1 interactions with chain C Metal complexes: A:H.41, C:D.28 ZN.7: 4 residues within 4Å: Chain B: D.28 Chain C: H.41 Ligands: ACT.8, ACT.9 3 PLIP interactions: 1 interactions with chain B, 1 interactions with chain C, 1 Ligand-Ligand interactions Metal complexes: B:D.28, C:H.41, ACT.8 ZN.10: 3 residues within 4Å: Chain B: M.3 Chain C: D.14, D.16 4 PLIP interactions: 3 interactions with chain C, 1 interactions with chain B Metal complexes: C:D.14, C:D.14, C:D.16, B:M.3

4 x ACT: ACETATE ION(Non-functional Binders)

ACT.2: 5 residues within 4Å: Chain A: D.28, R.30 Chain B: H.41 Ligands: ZN.1, ACT.5 4 PLIP interactions: 1 interactions with chain B, 3 interactions with chain A Salt bridges: B:H.41, A:R.30 Water bridges: A:R.30, A:R.30 ACT.5: 5 residues within 4Å: Chain A: D.28, W.31 Chain B: H.41 Ligands: ZN.1, ACT.2 2 PLIP interactions: 1 interactions with chain B, 1 interactions with chain A Salt bridges: B:H.41 Hydrophobic interactions: A:W.31 ACT.8: 5 residues within 4Å: Chain B: D.28, R.30 Chain C: H.41 Ligands: ZN.7, ACT.9 2 PLIP interactions: 1 interactions with chain B, 1 interactions with chain C Salt bridges: B:R.30, C:H.41 ACT.9: 4 residues within 4Å: Chain B: D.28 Chain C: H.41 Ligands: ZN.7, ACT.8 1 PLIP interactions: 1 interactions with chain C Salt bridges: C:H.41

2 x BU1: 1,4-BUTANEDIOL(Non-functional Binders)

BU1.3: 6 residues within 4Å: Chain A: D.14, G.15 Chain C: A.4, V.6, F.26, W.31 4 PLIP interactions: 3 interactions with chain C, 1 interactions with chain A Hydrophobic interactions: C:F.26, C:F.26 Hydrogen bonds: C:A.4, A:G.15 BU1.11: 6 residues within 4Å: Chain B: M.3, A.4, P.5, F.26 Chain C: D.14, G.15 3 PLIP interactions: 2 interactions with chain B, 1 interactions with chain C Hydrophobic interactions: B:F.26 Hydrogen bonds: B:A.4, C:G.15

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Cabanettes, A. et al., Recognition of Complex Core-Fucosylated N-Glycans by a Mini Lectin. Angew. Chem. Int. Ed. Engl. (2018)

Release Date

2018-07-11

Peptides

lectin: ABC

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
C

C
B

lectin

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