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

Porcine E.coli heat-labile enterotoxin B-pentamer in complex with Lacto-N-neohexaose

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.45 Å

Oligo State

homo-pentamer

Ligands

1 x BGC- GAL- NAG- GAL- NAG- GAL: beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)]beta-D-galactopyranose-(1-4)-beta-D-glucopyranose(Non-functional Binders)

BGC-GAL-NAG-GAL-NAG-GAL.1: 9 residues within 4Å: Chain E: R.13, N.14, E.51, Q.56, H.57, Q.61, W.88, N.90, K.91 1 PLIP interactions: 1 interactions with chain E Hydrogen bonds: E:R.13

2 x GOL: GLYCEROL(Non-functional Binders)

GOL.2: 6 residues within 4Å: Chain A: K.23, Y.76, L.77, E.79 Chain E: N.103 Ligands: NA.6 6 PLIP interactions: 4 interactions with chain A, 2 interactions with chain E Hydrogen bonds: A:K.23, A:L.77 Water bridges: A:K.23, A:E.79, E:T.80, E:N.103 GOL.3: 3 residues within 4Å: Chain A: I.20, N.21 Ligands: NA.5 6 PLIP interactions: 6 interactions with chain A Hydrogen bonds: A:N.21, A:N.21 Water bridges: A:D.22, A:S.44, A:S.44, A:S.44

14 x NA: SODIUM ION(Non-functional Binders)(Non-covalent)

NA.4: 2 residues within 4Å: Chain A: K.23, E.79 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:K.23, A:E.79 NA.5: 2 residues within 4Å: Chain A: I.20 Ligands: GOL.3 3 PLIP interactions: 3 interactions with chain A Water bridges: A:T.19, A:S.44, A:S.44 NA.6: 2 residues within 4Å: Chain A: E.79 Ligands: GOL.2 No protein-ligand interaction detected (PLIP) NA.7: 1 residues within 4Å: Chain B: E.79 1 PLIP interactions: 1 interactions with chain B Hydrogen bonds: B:E.79 NA.8: 3 residues within 4Å: Chain B: C.9, Y.12, T.15 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:Y.12, B:T.15, B:T.15 NA.9: 4 residues within 4Å: Chain B: Q.61 Chain C: M.31, G.33, E.36 1 PLIP interactions: 1 interactions with chain B Hydrogen bonds: B:Q.61 NA.10: 1 residues within 4Å: Chain B: E.79 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:E.79, B:E.79 NA.11: 2 residues within 4Å: Chain C: E.79 Ligands: NA.12 1 PLIP interactions: 1 interactions with chain C Hydrogen bonds: C:E.79 NA.12: 2 residues within 4Å: Chain C: E.79 Ligands: NA.11 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:E.79, C:E.79 NA.13: 1 residues within 4Å: Chain D: E.79 1 PLIP interactions: 1 interactions with chain D Hydrogen bonds: D:E.79 NA.14: 1 residues within 4Å: Chain D: E.79 No protein-ligand interaction detected (PLIP) NA.15: 3 residues within 4Å: Chain E: G.45, E.46, T.47 1 PLIP interactions: 1 interactions with chain E Hydrogen bonds: E:G.45 NA.16: 2 residues within 4Å: Chain E: E.79 Ligands: NA.17 1 PLIP interactions: 1 interactions with chain E Hydrogen bonds: E:E.79 NA.17: 2 residues within 4Å: Chain E: E.79 Ligands: NA.16 1 PLIP interactions: 1 interactions with chain E Hydrogen bonds: E:E.79

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Heggelund, J.E. et al., Specificity ofEscherichia coliHeat-Labile Enterotoxin Investigated by Single-Site Mutagenesis and Crystallography. Int J Mol Sci (2019)

Release Date

2019-02-27

Peptides

Heat-labile enterotoxin B chain: ABCDE

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
D

B
E

C
F

D
G

E
H

Heat-labile enterotoxin B chain

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