SMTL ID : 5mwt.1

Galectin-1 in Complex with Ligand JB97

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.71 Å

Oligo State

homo-dimer

Ligands

1 x BME: BETA-MERCAPTOETHANOL(Non-functional Binders)

BME.1: 5 residues within 4Å: Chain A: K.35, L.113, E.114, A.115, N.117 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:E.114

2 x JB9: ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide(Non-covalent)

JB9.2: 14 residues within 4Å: Chain A: S.28, V.30, H.43, N.45, R.47, H.51, V.58, N.60, W.67, E.70, R.72, D.122, G.123, D.124 13 PLIP interactions: 13 interactions with chain A Hydrophobic interactions: A:V.30 Hydrogen bonds: A:H.43, A:R.47, A:R.47, A:H.51, A:N.60, A:E.70, A:R.72 Water bridges: A:N.45, A:D.53 Salt bridges: A:R.47, A:H.51, A:D.124 JB9.4: 14 residues within 4Å: Chain B: S.28, V.30, N.32, H.43, N.45, R.47, H.51, N.60, W.67, E.70, R.72, D.122, G.123, D.124 15 PLIP interactions: 15 interactions with chain B Hydrophobic interactions: B:V.30, B:D.122 Hydrogen bonds: B:H.43, B:R.47, B:R.47, B:H.51, B:N.60, B:E.70, B:R.72, B:D.122 Water bridges: B:N.32, B:G.123 Salt bridges: B:R.47, B:H.51, B:D.124

1 x SO4: SULFATE ION(Non-functional Binders)

SO4.3: 2 residues within 4Å: Chain B: N.9, K.11 8 PLIP interactions: 5 interactions with chain A, 3 interactions with chain B Water bridges: A:K.126, A:K.126, A:K.126, A:K.126, B:E.14 Salt bridges: A:K.126, B:K.11 Hydrogen bonds: B:N.9

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Grimm, C. et al., Structural insights into the redesign of a sucrose phosphorylase by induced loop repositioning. To Be Published

Release Date

2018-02-14

Peptides

Galectin-1: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

Galectin-1

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