SMTL ID : 5t54.1

LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH BLOOD GROUP A ANTIGEN

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.65 Å

Oligo State

homo-dimer

Ligands

2 x GLA- FUC- A2G: alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]alpha-D-galactopyranose(Non-covalent)

GLA-FUC-A2G.1: 13 residues within 4Å: Chain A: A.77, D.78, G.95, G.96, Y.97, W.122, V.123, N.124, T.125, E.126, W.127, G.211, Q.212 2 PLIP interactions: 2 interactions with chain A Hydrophobic interactions: A:Y.97, A:E.126, A:W.127 Hydrogen bonds: A:D.78, A:G.96, A:N.124, A:N.124, A:E.126, A:Q.212, A:V.123, A:N.124, A:T.125, A:T.125, A:E.126 Water bridges: A:E.126, A:G.211, A:V.123, A:V.123, A:E.126, A:E.126 GLA-FUC-A2G.2: 12 residues within 4Å: Chain B: A.77, D.78, G.95, G.96, Y.97, W.122, V.123, N.124, T.125, E.126, G.211, Q.212 1 PLIP interactions: 1 interactions with chain B Hydrophobic interactions: B:Y.97, B:E.126 Hydrogen bonds: B:D.78, B:G.96, B:N.124, B:N.124, B:E.126, B:Q.212, B:W.122, B:N.124, B:T.125, B:E.126 Water bridges: B:G.211, B:E.126

4 x CA: CALCIUM ION(Non-covalent)(Non-functional Binders)

CA.3: 4 residues within 4Å: Chain A: E.118, D.120, E.129, H.134 6 PLIP interactions: 4 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:E.118, A:D.120, A:E.129, A:H.134, H2O.1, H2O.2 CA.4: 4 residues within 4Å: Chain A: D.120, W.122, N.124, E.129 5 PLIP interactions: 3 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:D.120, A:W.122, A:E.129, H2O.2, H2O.3 CA.7: 4 residues within 4Å: Chain B: E.118, D.120, E.129, H.134 6 PLIP interactions: 4 interactions with chain B, 2 Ligand-Water interactions Metal complexes: B:E.118, B:D.120, B:E.129, B:H.134, H2O.8, H2O.10 CA.8: 4 residues within 4Å: Chain B: D.120, W.122, N.124, E.129 5 PLIP interactions: 3 interactions with chain B, 2 Ligand-Water interactions Metal complexes: B:D.120, B:W.122, B:E.129, H2O.9, H2O.10

4 x EDO: 1,2-ETHANEDIOL(Non-covalent)(Non-functional Binders)

EDO.5: 7 residues within 4Å: Chain A: S.60, F.61, Y.62, S.224, T.226 Chain B: N.185, V.187 3 PLIP interactions: 1 interactions with chain B, 2 interactions with chain A Water bridges: B:N.185 Hydrogen bonds: A:S.224, A:T.226 EDO.6: 1 residues within 4Å: Chain A: Q.11 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:Q.11 EDO.9: 7 residues within 4Å: Chain A: N.185 Chain B: S.60, F.61, Y.62, S.224, S.225, T.226 2 PLIP interactions: 1 interactions with chain B, 1 interactions with chain A Hydrogen bonds: B:S.224 Water bridges: A:N.185 EDO.10: 7 residues within 4Å: Chain B: Q.55, L.56, R.57, F.198, P.199, G.200, V.202 4 PLIP interactions: 4 interactions with chain B Hydrogen bonds: B:L.56, B:R.57, B:F.198 Water bridges: B:P.199

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Lubkowski, J. et al., Structural analysis and unique molecular recognition properties of a Bauhinia forficata lectin that inhibits cancer cell growth. FEBS J. (2017)

Release Date

2016-12-28

Peptides

Lectin: AB

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

Lectin

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