SMTL ID : 5a3l.1 (1 other biounit)

Structure of Cea1A in complex with N-Acetylglucosamine

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.66 Å

Oligo State

homo-dimer

Ligands

2 x CA: CALCIUM ION(Non-covalent)

CA.1: 7 residues within 4Å: Chain A: D.135, D.136, N.201, L.203, R.205 Ligands: NAG.2, NDG.3 4 PLIP interactions: 4 interactions with chain A Metal complexes: A:D.135, A:D.136, A:L.203, A:R.205 CA.6: 7 residues within 4Å: Chain B: D.135, D.136, N.201, L.203, R.205 Ligands: NAG.7, NDG.8 4 PLIP interactions: 4 interactions with chain B Metal complexes: B:D.135, B:D.136, B:L.203, B:R.205

2 x NAG: 2-acetamido-2-deoxy-beta-D-glucopyranose(Non-covalent)

NAG.2: 12 residues within 4Å: Chain A: W.91, D.135, D.136, K.171, P.172, S.173, N.174, L.203, E.204, R.205 Ligands: CA.1, NDG.3 10 PLIP interactions: 10 interactions with chain A Hydrogen bonds: A:D.135, A:P.172, A:N.174, A:N.174, A:E.204, A:R.205 Water bridges: A:K.171, A:K.171, A:E.204 Salt bridges: A:K.171 NAG.7: 11 residues within 4Å: Chain B: W.91, D.135, D.136, K.171, P.172, S.173, L.203, E.204, R.205 Ligands: CA.6, NDG.8 10 PLIP interactions: 10 interactions with chain B Hydrogen bonds: B:D.136, B:R.205 Water bridges: B:D.136, B:K.171, B:K.171, B:K.171, B:K.171, B:S.173, B:E.204 Salt bridges: B:K.171

2 x NDG: 2-acetamido-2-deoxy-alpha-D-glucopyranose(Non-covalent)

NDG.3: 12 residues within 4Å: Chain A: W.91, D.135, D.136, K.171, P.172, S.173, N.174, L.203, E.204, R.205 Ligands: CA.1, NAG.2 9 PLIP interactions: 9 interactions with chain A Hydrophobic interactions: A:E.204 Hydrogen bonds: A:D.136, A:P.172, A:N.174, A:N.174, A:E.204, A:R.205 Water bridges: A:K.171 Salt bridges: A:K.171 NDG.8: 11 residues within 4Å: Chain B: W.91, D.135, D.136, K.171, P.172, S.173, L.203, E.204, R.205 Ligands: CA.6, NAG.7 6 PLIP interactions: 6 interactions with chain B Hydrogen bonds: B:D.136, B:P.172, B:E.204, B:R.205 Water bridges: B:K.171 Salt bridges: B:K.171

1 x PEG: DI(HYDROXYETHYL)ETHER(Non-functional Binders)

PEG.4: 4 residues within 4Å: Chain A: D.122, Q.224, N.225, Y.226 3 PLIP interactions: 3 interactions with chain A Hydrogen bonds: A:N.225 Water bridges: A:N.225, A:Y.226

3 x NA: SODIUM ION(Non-functional Binders)

NA.5: 4 residues within 4Å: Chain A: H.133, V.176, N.177, R.207 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:N.177, A:R.207 NA.10: 3 residues within 4Å: Chain B: L.220, D.221, D.222 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:D.221, B:D.222 NA.11: 2 residues within 4Å: Chain B: P.93, S.94 1 PLIP interactions: 1 interactions with chain B Water bridges: B:S.94

1 x GOL: GLYCEROL(Non-functional Binders)

GOL.9: 7 residues within 4Å: Chain B: D.126, Y.127, K.128, T.213, I.214, P.215, G.217 5 PLIP interactions: 5 interactions with chain B Hydrogen bonds: B:D.126, B:K.128, B:K.128, B:K.128, B:P.215

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Kock, M. et al., High-Affinity Recognition of Non-Reducing Chitinous Ends by the Yeast Adhesin Cea1. To be Published

Release Date

2016-06-29

Peptides

CEA1: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
C

CEA1

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