SMTL ID : 3th0.1

P22 Tailspike complexed with S.Paratyphi O antigen octasaccharide

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.75 Å

Oligo State

homo-trimer

Ligands

3 x RAM- MAN- GLA- RAM- MAN- GLA- PZU- PZU: alpha-D-galactopyranose-(1-2)-[alpha-D-Paratopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-alpha-L-rhamnopyranose-(1-3)-alpha-D-galactopyranose-(1-2)-[alpha-D-Paratopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-alpha-L-rhamnopyranose(Non-functional Binders)(Non-covalent)

RAM-MAN-GLA-RAM-MAN-GLA-PZU-PZU.1: 18 residues within 4Å: Chain A: V.129, S.130, L.176, R.178, D.196, E.202, L.204, Q.228, E.252, K.256, W.258, Q.259, V.262, W.284, D.288, T.293, M.295, N.296 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:R.178, A:R.178, A:N.296 Water bridges: A:N.71, A:N.150, A:D.196 Hydrophobic interactions: A:W.258, A:V.262 RAM-MAN-GLA-RAM-MAN-GLA-PZU-PZU.5: 18 residues within 4Å: Chain B: V.129, S.130, L.176, R.178, D.196, E.202, L.204, Q.228, E.252, K.256, W.258, Q.259, V.262, W.284, D.288, T.293, M.295, N.296 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:R.178, B:R.178, B:N.296 Water bridges: B:N.71, B:N.150, B:D.196 Hydrophobic interactions: B:W.258, B:V.262 RAM-MAN-GLA-RAM-MAN-GLA-PZU-PZU.9: 18 residues within 4Å: Chain C: V.129, S.130, L.176, R.178, D.196, E.202, L.204, Q.228, E.252, K.256, W.258, Q.259, V.262, W.284, D.288, T.293, M.295, N.296 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:R.178, C:R.178, C:N.296 Water bridges: C:N.71, C:N.150, C:D.196 Hydrophobic interactions: C:W.258, C:V.262

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

GOL.2: 5 residues within 4Å: Chain A: Y.448, S.450, A.451, A.452, K.454 5 PLIP interactions: 1 interactions with chain C, 4 interactions with chain A Water bridges: C:N.432, A:K.454, A:Y.470 Hydrogen bonds: A:S.450, A:K.454 GOL.3: 5 residues within 4Å: Chain A: W.208, N.233, Y.270, D.304, Y.305 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:N.233, A:Y.305 Water bridges: A:W.208, A:G.303 GOL.4: 5 residues within 4Å: Chain A: K.63, A.64, K.65, F.87 Chain C: K.79 4 PLIP interactions: 1 interactions with chain C, 3 interactions with chain A Water bridges: C:K.79, A:A.64, A:K.65 Hydrogen bonds: A:A.64 GOL.6: 5 residues within 4Å: Chain B: Y.448, S.450, A.451, A.452, K.454 5 PLIP interactions: 4 interactions with chain B, 1 interactions with chain A Hydrogen bonds: B:S.450, B:K.454 Water bridges: B:K.454, B:Y.470, A:N.432 GOL.7: 5 residues within 4Å: Chain B: W.208, N.233, Y.270, D.304, Y.305 4 PLIP interactions: 4 interactions with chain B Hydrogen bonds: B:N.233, B:Y.305 Water bridges: B:W.208, B:G.303 GOL.8: 5 residues within 4Å: Chain A: K.79 Chain B: K.63, A.64, K.65, F.87 4 PLIP interactions: 1 interactions with chain A, 3 interactions with chain B Water bridges: A:K.79, B:A.64, B:K.65 Hydrogen bonds: B:A.64 GOL.10: 5 residues within 4Å: Chain C: Y.448, S.450, A.451, A.452, K.454 5 PLIP interactions: 4 interactions with chain C, 1 interactions with chain B Hydrogen bonds: C:S.450, C:K.454 Water bridges: C:K.454, C:Y.470, B:N.432 GOL.11: 5 residues within 4Å: Chain C: W.208, N.233, Y.270, D.304, Y.305 5 PLIP interactions: 5 interactions with chain C Hydrogen bonds: C:N.233, C:Y.305, C:Y.305 Water bridges: C:W.208, C:G.303 GOL.12: 5 residues within 4Å: Chain B: K.79 Chain C: K.63, A.64, K.65, F.87 4 PLIP interactions: 3 interactions with chain C, 1 interactions with chain B Hydrogen bonds: C:A.64 Water bridges: C:A.64, C:K.65, B:K.79

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Andres, D. et al., An essential serotype recognition pocket on phage P22 tailspike protein forces Salmonella enterica serovar Paratyphi A O-antigen fragments to bind as nonsolution conformers. Glycobiology (2013)

Release Date

2012-08-29

Peptides

Bifunctional tail protein: ABC

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
A

C
A

Bifunctional tail protein

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