SMTL ID : 4z2q.1

The crystal structure of Sclerotium Rolfsii lectin variant 1 (SSR1) in complex with N-acetyl-glucosamine

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.90 Å

Oligo State

homo-dimer

Ligands

1 x TRS: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL(Non-functional Binders)

TRS.1: 1 residues within 4Å: Chain A: Y.72 1 PLIP interactions: 1 interactions with chain A Water bridges: A:G.131

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

NDG.2: 11 residues within 4Å: Chain A: D.77, I.78, V.79, T.80, N.81, N.100, R.101, Y.112, V.114, K.115 Ligands: NAG.3 9 PLIP interactions: 9 interactions with chain A Hydrophobic interactions: A:V.114 Hydrogen bonds: A:T.80, A:N.100, A:R.101, A:Y.112, A:Y.112 Water bridges: A:D.77, A:R.101 Salt bridges: A:R.101 NDG.6: 11 residues within 4Å: Chain B: D.77, I.78, V.79, T.80, N.81, N.100, R.101, Y.112, V.114, K.115 Ligands: NAG.7 11 PLIP interactions: 11 interactions with chain B Hydrophobic interactions: B:T.80, B:V.114 Hydrogen bonds: B:D.77, B:T.80, B:Y.95, B:N.100, B:R.101 Water bridges: B:R.101, B:R.107, B:Y.112 Salt bridges: B:R.101

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

NAG.3: 11 residues within 4Å: Chain A: D.77, I.78, V.79, T.80, N.81, N.100, R.101, Y.112, V.114, K.115 Ligands: NDG.2 11 PLIP interactions: 11 interactions with chain A Hydrophobic interactions: A:V.114 Hydrogen bonds: A:T.80, A:Y.95, A:N.100, A:R.101, A:Y.112, A:Y.112 Water bridges: A:D.77, A:R.101, A:R.101 Salt bridges: A:R.101 NAG.7: 11 residues within 4Å: Chain B: D.77, I.78, V.79, T.80, N.81, N.100, R.101, Y.112, V.114, K.115 Ligands: NDG.6 11 PLIP interactions: 11 interactions with chain B Hydrophobic interactions: B:T.80, B:V.114 Hydrogen bonds: B:T.80, B:Y.95, B:N.100, B:R.101 Water bridges: B:R.101, B:R.107, B:Y.112, B:Y.112 Salt bridges: B:R.101

2 x MPD: (4S)-2-METHYL-2,4-PENTANEDIOL(Non-functional Binders)

MPD.4: 3 residues within 4Å: Chain B: Y.27, A.28, S.47 2 PLIP interactions: 2 interactions with chain B Hydrophobic interactions: B:Y.27 Hydrogen bonds: B:A.28 MPD.5: 5 residues within 4Å: Chain B: S.47, G.48, H.70, N.71, Y.72 4 PLIP interactions: 4 interactions with chain B Hydrophobic interactions: B:Y.72 Hydrogen bonds: B:N.71 Water bridges: B:G.48, B:H.70

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Peppa, V.I. et al., Molecular Cloning, Carbohydrate Specificity and the Crystal Structure of Two Sclerotium rolfsii Lectin Variants. Molecules (2015)

Release Date

2015-07-01

Peptides

Lectin: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

Lectin

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