SMTL ID : 1djr.1

HEAT-LABILE ENTEROTOXIN B-PENTAMER COMPLEXED WITH M-CARBOXYPHENYL-ALPHA-D-GALACTOSE

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.30 Å

Oligo State

homo-pentamer

Ligands

5 x GLA: alpha-D-galactopyranose(Non-covalent)(Non-functional Binders)

GLA.1: 7 residues within 4Å: Chain A: E.51, Q.56, H.57, Q.61, W.88, N.90, K.91 7 PLIP interactions: 7 interactions with chain A Hydrogen bonds: A:Q.61, A:Q.61, A:N.90, A:N.90, A:K.91 Water bridges: A:E.51, A:I.58 GLA.3: 7 residues within 4Å: Chain B: E.51, Q.56, H.57, Q.61, W.88, N.90, K.91 7 PLIP interactions: 7 interactions with chain B Hydrogen bonds: B:Q.61, B:Q.61, B:N.90, B:N.90, B:K.91 Water bridges: B:I.58, B:S.95 GLA.4: 9 residues within 4Å: Chain C: N.14, E.51, Q.56, H.57, Q.61, W.88, N.90, K.91 Ligands: BEZ.5 7 PLIP interactions: 7 interactions with chain C Hydrogen bonds: C:N.14, C:Q.61, C:Q.61, C:N.90, C:N.90, C:K.91 Water bridges: C:K.91 GLA.6: 8 residues within 4Å: Chain D: E.51, Q.56, H.57, Q.61, W.88, N.90, K.91 Ligands: BEZ.7 9 PLIP interactions: 9 interactions with chain D Hydrogen bonds: D:Q.56, D:Q.61, D:Q.61, D:N.90, D:N.90, D:K.91 Water bridges: D:N.14, D:E.51, D:I.58 GLA.9: 8 residues within 4Å: Chain E: E.51, Q.56, H.57, Q.61, W.88, N.90, K.91 Ligands: BEZ.10 8 PLIP interactions: 8 interactions with chain E Hydrogen bonds: E:Q.56, E:Q.61, E:Q.61, E:N.90, E:N.90, E:K.91 Water bridges: E:E.51, E:K.91

3 x GOL: GLYCEROL(Non-covalent)(Non-functional Binders)

GOL.2: 5 residues within 4Å: Chain A: Y.18, E.46, T.47, P.93, N.94 3 PLIP interactions: 2 interactions with chain A, 1 interactions with chain E Hydrogen bonds: A:T.47, A:N.94 Water bridges: E:Q.3 GOL.8: 6 residues within 4Å: Chain D: Y.18, E.46, T.47, F.48, P.93, N.94 5 PLIP interactions: 5 interactions with chain D Hydrogen bonds: D:T.47, D:T.47, D:N.94 Water bridges: D:E.46, D:T.47 GOL.11: 3 residues within 4Å: Chain D: T.4 Chain E: G.45, T.47 1 PLIP interactions: 1 interactions with chain E Hydrogen bonds: E:G.45

3 x BEZ: BENZOIC ACID(Non-covalent)(Non-functional Binders)

BEZ.5: 6 residues within 4Å: Chain C: E.11, Y.12, R.13, N.14, W.88 Ligands: GLA.4 4 PLIP interactions: 4 interactions with chain C Hydrophobic interactions: C:Y.12 Hydrogen bonds: C:R.13, C:N.14, C:N.14 BEZ.7: 2 residues within 4Å: Chain D: Y.12 Ligands: GLA.6 2 PLIP interactions: 1 interactions with chain E, 1 interactions with chain D Water bridges: E:G.33, D:Q.61 BEZ.10: 4 residues within 4Å: Chain A: G.33 Chain E: Y.12, R.13 Ligands: GLA.9 1 PLIP interactions: 1 interactions with chain A Water bridges: A:G.33

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Minke, W.E. et al., Structure of m-carboxyphenyl-alpha-D-galactopyranoside complexed to heat-labile enterotoxin at 1.3 A resolution: surprising variations in ligand-binding modes. Acta Crystallogr.,Sect.D (2000)

Release Date

2000-06-30

Peptides

HEAT-LABILE ENTEROTOXIN: ABCDE

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
D

B
E

C
F

D
G

E
H

HEAT-LABILE ENTEROTOXIN

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