SMTL ID : 4f8l.1

X-ray structure of PsaA from Yersinia pestis, in complex with galactose and AEBSF

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.50 Å

Oligo State

monomer

Ligands

1 x GAL: beta-D-galactopyranose(Non-covalent)

GAL.1: 10 residues within 4Å: Chain A: R.41, V.71, D.74, N.76, Y.78, N.80, Y.113, F.115, S.120 Ligands: BR.21 12 PLIP interactions: 12 interactions with chain A Hydrogen bonds: A:R.41, A:R.41, A:D.74, A:D.74, A:D.74, A:N.76, A:N.76, A:N.80, A:S.120 Water bridges: A:Y.78, A:Y.78, A:Y.78

36 x BR: BROMIDE ION(Non-covalent)(Non-functional Binders)

BR.2: 1 residues within 4Å: Chain A: T.12 Ligand excluded by PLIP BR.3: 2 residues within 4Å: Chain A: D.59, Y.60 Ligand excluded by PLIP BR.4: 3 residues within 4Å: Chain A: V.71, G.72, I.73 Ligand excluded by PLIP BR.5: 6 residues within 4Å: Chain A: D.7, F.8, A.9, T.28, L.29, T.30 Ligand excluded by PLIP BR.6: 2 residues within 4Å: Chain A: K.85, D.86 Ligand excluded by PLIP BR.7: 3 residues within 4Å: Chain A: M.67, I.87, K.88 Ligand excluded by PLIP BR.8: 3 residues within 4Å: Chain A: A.17, P.101, Q.136 Ligand excluded by PLIP BR.9: 2 residues within 4Å: Chain A: T.121, V.122 Ligand excluded by PLIP BR.10: 3 residues within 4Å: Chain A: V.122, N.124, S.125 Ligand excluded by PLIP BR.11: 3 residues within 4Å: Chain A: H.5, V.6, K.126 Ligand excluded by PLIP BR.12: 3 residues within 4Å: Chain A: P.10, G.130, E.131 Ligand excluded by PLIP BR.13: 3 residues within 4Å: Chain A: I.43, K.49, N.75 Ligand excluded by PLIP BR.14: 3 residues within 4Å: Chain A: W.70, G.72 Ligands: AES.39 Ligand excluded by PLIP BR.15: 1 residues within 4Å: Chain A: N.117 Ligand excluded by PLIP BR.16: 4 residues within 4Å: Chain A: F.115, D.116, N.117, K.118 Ligand excluded by PLIP BR.17: 3 residues within 4Å: Chain A: T.3, T.34, A.35 Ligand excluded by PLIP BR.18: 6 residues within 4Å: Chain A: V.6, D.7, F.8, K.126, V.128 Ligands: BR.27 Ligand excluded by PLIP BR.19: 3 residues within 4Å: Chain A: H.5, D.7, T.30 Ligand excluded by PLIP BR.20: 2 residues within 4Å: Chain A: E.14, K.135 Ligand excluded by PLIP BR.21: 4 residues within 4Å: Chain A: Q.119, S.120 Ligands: GAL.1, BR.26 Ligand excluded by PLIP BR.22: 3 residues within 4Å: Chain A: T.45, G.46, K.49 Ligand excluded by PLIP BR.23: 2 residues within 4Å: Chain A: K.126, D.127 Ligand excluded by PLIP BR.24: 2 residues within 4Å: Chain A: K.100, P.101 Ligand excluded by PLIP BR.25: 2 residues within 4Å: Chain A: D.57, K.100 Ligand excluded by PLIP BR.26: 3 residues within 4Å: Chain A: Q.119, S.120 Ligands: BR.21 Ligand excluded by PLIP BR.27: 4 residues within 4Å: Chain A: F.8, V.128, S.129 Ligands: BR.18 Ligand excluded by PLIP BR.28: 3 residues within 4Å: Chain A: Y.78, N.80 Ligands: BR.33 Ligand excluded by PLIP BR.29: 3 residues within 4Å: Chain A: T.97, V.98 Ligands: MLI.41 Ligand excluded by PLIP BR.30: 2 residues within 4Å: Chain A: N.117, K.118 Ligand excluded by PLIP BR.31: 1 residues within 4Å: Chain A: I.73 Ligand excluded by PLIP BR.32: 5 residues within 4Å: Chain A: Y.66, M.67, K.88, D.89, H.90 Ligand excluded by PLIP BR.33: 2 residues within 4Å: Chain A: N.80 Ligands: BR.28 Ligand excluded by PLIP BR.34: 1 residues within 4Å: Ligands: BR.36 Ligand excluded by PLIP BR.36: 1 residues within 4Å: Ligands: BR.34 Ligand excluded by PLIP BR.37: 2 residues within 4Å: Chain A: F.16, P.21 Ligand excluded by PLIP BR.38: 6 residues within 4Å: Chain A: Y.64, S.65, W.70, W.77 Ligands: AES.39, GLY.40 Ligand excluded by PLIP

1 x GAI: GUANIDINE(Non-covalent)

GAI.35: 6 residues within 4Å: Chain A: D.47, S.48, K.49, G.50, Y.52, Y.60 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:K.49, A:K.49, A:Y.60, A:Y.60

1 x AES: 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE(Non-covalent)

AES.39: 12 residues within 4Å: Chain A: G.50, G.51, Y.52, G.62, L.63, Y.64, W.70, W.77 Ligands: BR.14, BR.38, GLY.40, MLI.41 4 PLIP interactions: 4 interactions with chain A Hydrophobic interactions: A:Y.52, A:W.70 Hydrogen bonds: A:L.63 Water bridges: A:Y.64

1 x GLY: GLYCINE(Non-covalent)

GLY.40: 4 residues within 4Å: Chain A: Y.64, W.70 Ligands: BR.38, AES.39 2 PLIP interactions: 1 interactions with chain A, 1 Ligand-Ligand interactions Water bridges: A:W.70, G.40

1 x MLI: MALONATE ION(Non-functional Binders)

MLI.41: 8 residues within 4Å: Chain A: Y.52, Y.60, V.61, G.62, T.97, V.98 Ligands: BR.29, AES.39 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:G.62, A:T.97

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Bao, R. et al., Structural basis for the specific recognition of dual receptors by the homopolymeric pH 6 antigen (Psa) fimbriae of Yersinia pestis. Proc.Natl.Acad.Sci.USA (2013)

Release Date

2013-05-22

Peptides

pH 6 antigen: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

pH 6 antigen

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