SMTL ID : 2chb.1

CHOLERA TOXIN B-PENTAMER COMPLEXED WITH GM1 PENTASACCHARIDE

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.00 Å

Oligo State

homo-pentamer

Ligands

2 x GAL- NGA- GAL- SIA: beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-[N-acetyl-alpha-neuraminic acid-(2-3)]beta-D-galactopyranose(Non-covalent)(Non-functional Binders)

GAL-NGA-GAL-SIA.1: 14 residues within 4Å: Chain A: E.12, Y.13, H.14, N.15, E.52, Q.57, H.58, I.59, Q.62, W.89, N.91, K.92 Chain B: G.34, R.36 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:Q.57, A:Q.62, A:Q.62, A:N.91, A:N.91, A:K.92, A:K.92, A:E.12, A:H.14 Hydrophobic interactions: A:H.14, A:Y.13 Water bridges: A:Q.62 GAL-NGA-GAL-SIA.3: 15 residues within 4Å: Chain C: E.12, Y.13, H.14, N.15, E.52, Q.57, H.58, I.59, Q.62, W.89, N.91, K.92 Chain D: G.34, K.35, R.36 4 PLIP interactions: 4 interactions with chain C Hydrogen bonds: C:E.52, C:Q.57, C:Q.62, C:Q.62, C:N.91, C:N.91, C:K.92, C:E.12, C:H.14 Hydrophobic interactions: C:H.14 Water bridges: C:H.14, C:H.14, C:W.89, C:Q.62 Salt bridges: C:H.14

3 x BGC- GAL- NGA- GAL- SIA: beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-[N-acetyl-alpha-neuraminic acid-(2-3)]beta-D-galactopyranose-(1-4)-beta-D-glucopyranose(Non-covalent)

BGC-GAL-NGA-GAL-SIA.2: 14 residues within 4Å: Chain B: E.12, Y.13, H.14, E.52, Q.57, H.58, I.59, Q.62, W.89, N.91, K.92 Chain C: G.34, K.35, R.36 5 PLIP interactions: 5 interactions with chain B Hydrogen bonds: B:Q.57, B:Q.62, B:Q.62, B:N.91, B:N.91, B:K.92, B:E.12, B:H.14, B:H.14 Hydrophobic interactions: B:H.14 Water bridges: B:H.14, B:N.91, B:Q.62, B:Q.62 BGC-GAL-NGA-GAL-SIA.4: 14 residues within 4Å: Chain D: E.12, Y.13, H.14, N.15, E.52, Q.57, H.58, I.59, Q.62, W.89, N.91, K.92 Chain E: G.34, K.35 2 PLIP interactions: 1 interactions with chain D, 1 interactions with chain E Hydrogen bonds: D:Q.57, D:Q.62, D:Q.62, D:N.91, D:N.91, D:K.92, D:E.12, D:H.14, D:Q.62, D:H.14 Water bridges: E:G.34, D:N.15, D:I.59, D:Q.62, E:G.34 Hydrophobic interactions: D:H.14, D:E.12 Salt bridges: D:H.14 BGC-GAL-NGA-GAL-SIA.5: 13 residues within 4Å: Chain A: G.34 Chain E: E.12, Y.13, H.14, N.15, E.52, Q.57, H.58, I.59, Q.62, W.89, N.91, K.92 2 PLIP interactions: 1 interactions with chain E, 1 interactions with chain A Hydrogen bonds: E:Q.57, E:Q.62, E:Q.62, E:N.91, E:N.91, E:K.92, E:E.12, E:H.14, E:H.14 Water bridges: E:I.59, A:G.34, E:N.91, E:N.91, E:I.59, E:Q.62 Hydrophobic interactions: E:H.14, E:Y.13 Salt bridges: E:H.14

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Merritt, E.A. et al., Structural studies of receptor binding by cholera toxin mutants. Protein Sci. (1997)

Release Date

1997-12-03

Peptides

CHOLERA TOXIN: ABCDE

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
D

B
E

C
F

D
G

E
H

CHOLERA TOXIN