SMTL ID : 6fof.1 (2 other biounits)

Crystal structure of a crystallized variant of h-Gal3: Gal-3[NTS/VII-IX]

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.20 Å

Oligo State

homo-tetramer

Ligands

4 x BGC- GAL: beta-D-galactopyranose-(1-4)-beta-D-glucopyranose(Non-covalent)(Non-functional Binders)

BGC-GAL.1: 14 residues within 4Å: Chain A: H.104, N.106, R.108, V.118, N.120, W.127, E.130, R.132 Chain B: K.122, N.125, N.126 Chain C: E.130 Ligands: BGC-GAL.3, SO4.5 8 PLIP interactions: 3 interactions with chain A, 2 interactions with chain C, 3 interactions with chain B Hydrogen bonds: A:R.108, A:R.108, A:E.130, A:R.132, C:E.130, A:H.104, A:R.108, A:N.120, B:K.122, B:K.122, B:N.125 Water bridges: C:N.120 BGC-GAL.2: 14 residues within 4Å: Chain A: K.122, N.125 Chain B: H.104, N.106, R.108, E.111, V.118, N.120, W.127, E.130, R.132 Chain D: E.130 Ligands: BGC-GAL.4, SO4.5 7 PLIP interactions: 3 interactions with chain B, 1 interactions with chain D, 3 interactions with chain A Hydrogen bonds: B:R.108, B:R.108, B:E.111, B:E.130, B:R.132, D:E.130, A:K.122, A:K.122, A:N.125, B:R.108, B:N.120 Water bridges: B:N.106 BGC-GAL.3: 14 residues within 4Å: Chain A: E.130 Chain C: H.104, N.106, R.108, V.118, N.120, W.127, E.130, R.132 Chain D: K.122, N.125, N.126 Ligands: BGC-GAL.1, SO4.12 9 PLIP interactions: 4 interactions with chain C, 2 interactions with chain A, 3 interactions with chain D Hydrogen bonds: C:R.108, C:R.108, C:E.130, C:R.132, A:E.130, C:R.108, C:N.120, C:E.130, D:K.122, D:K.122, D:N.125 Water bridges: C:E.130, A:E.130, C:N.106 BGC-GAL.4: 14 residues within 4Å: Chain B: E.130 Chain C: K.122, N.125, N.126 Chain D: H.104, N.106, R.108, V.118, N.120, W.127, E.130, R.132 Ligands: BGC-GAL.2, SO4.12 8 PLIP interactions: 3 interactions with chain D, 2 interactions with chain B, 3 interactions with chain C Hydrogen bonds: D:R.108, D:R.108, D:E.130, D:R.132, B:E.130, B:E.130, D:R.108, D:N.120, D:E.130, C:K.122, C:K.122, C:N.125

10 x SO4: SULFATE ION(Non-functional Binders)(Non-covalent)

SO4.5: 6 residues within 4Å: Chain A: K.122, W.127 Chain B: K.122, W.127 Ligands: BGC-GAL.1, BGC-GAL.2 2 PLIP interactions: 1 interactions with chain A, 1 interactions with chain B Salt bridges: A:K.122, B:K.122 SO4.6: 4 residues within 4Å: Chain A: R.114 Chain C: Q.133, S.134, V.135 4 PLIP interactions: 1 interactions with chain A, 3 interactions with chain C Salt bridges: A:R.114 Hydrogen bonds: C:S.134, C:S.134, C:V.135 SO4.7: 5 residues within 4Å: Chain A: R.97, R.170, V.171, K.172, K.173 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:K.172, A:K.173 Salt bridges: A:R.97, A:K.173 SO4.8: 4 residues within 4Å: Chain A: Q.133, S.134, V.135 Chain C: R.114 3 PLIP interactions: 2 interactions with chain A, 1 interactions with chain C Hydrogen bonds: A:S.134, A:V.135 Salt bridges: C:R.114 SO4.9: 5 residues within 4Å: Chain B: R.97, R.170, V.171, K.172, K.173 4 PLIP interactions: 4 interactions with chain B Hydrogen bonds: B:K.172, B:K.173 Salt bridges: B:R.97, B:K.173 SO4.10: 4 residues within 4Å: Chain B: Q.133, S.134, V.135 Chain D: R.114 3 PLIP interactions: 2 interactions with chain B, 1 interactions with chain D Hydrogen bonds: B:S.134, B:V.135 Salt bridges: D:R.114 SO4.11: 5 residues within 4Å: Chain C: R.97, R.170, V.171, K.172, K.173 4 PLIP interactions: 4 interactions with chain C Hydrogen bonds: C:K.172, C:K.173 Salt bridges: C:R.97, C:K.173 SO4.12: 6 residues within 4Å: Chain C: K.122, W.127 Chain D: K.122, W.127 Ligands: BGC-GAL.3, BGC-GAL.4 2 PLIP interactions: 1 interactions with chain C, 1 interactions with chain D Salt bridges: C:K.122, D:K.122 SO4.13: 4 residues within 4Å: Chain B: R.114 Chain D: Q.133, S.134, V.135 2 PLIP interactions: 1 interactions with chain B, 1 interactions with chain D Salt bridges: B:R.114 Hydrogen bonds: D:S.134 SO4.14: 5 residues within 4Å: Chain D: R.97, R.170, V.171, K.172, K.173 4 PLIP interactions: 4 interactions with chain D Hydrogen bonds: D:K.172, D:K.173 Salt bridges: D:R.97, D:K.173

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Flores-Ibarra, A. et al., Crystallization of a human galectin-3 variant with two ordered segments in the shortened N-terminal tail. Sci Rep (2018)

Release Date

2018-07-18

Peptides

Galectin-3,Galectin-3: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
C

B
D

C
E

D
G

Galectin-3,Galectin-3

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