SMTL ID : 5t52.1

LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH GALNAC

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.70 Å

Oligo State

homo-dimer

Ligands

4 x CA: CALCIUM ION(Non-covalent)

CA.1: 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.2: 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.3, H2O.3 CA.8: 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.10, H2O.11 CA.9: 4 residues within 4Å: Chain B: D.120, W.122, N.124, E.129 5 PLIP interactions: 4 interactions with chain B, 1 Ligand-Water interactions Metal complexes: B:D.120, B:D.120, B:W.122, B:E.129, H2O.9

1 x NGA: 2-acetamido-2-deoxy-beta-D-galactopyranose(Non-covalent)

NGA.3: 10 residues within 4Å: Chain A: D.78, G.95, G.96, Y.97, W.122, N.124, E.126, W.127, G.211, Q.212 13 PLIP interactions: 13 interactions with chain A Hydrophobic interactions: A:Y.97, A:W.127 Hydrogen bonds: A:D.78, A:G.96, A:N.124, A:N.124, A:E.126, A:Q.212 Water bridges: A:Q.43, A:Q.43, A:E.126, A:E.126, A:G.211

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

EDO.4: 2 residues within 4Å: Chain A: W.122, V.123 No protein-ligand interaction detected (PLIP) EDO.5: 7 residues within 4Å: Chain A: S.60, F.61, Y.62, S.224, T.226 Chain B: N.185, V.187 4 PLIP interactions: 2 interactions with chain B, 2 interactions with chain A Water bridges: B:N.185, B:V.187 Hydrogen bonds: A:S.224, A:T.226 EDO.6: 4 residues within 4Å: Chain A: K.92, R.93, Y.94, E.102 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:R.93, A:E.102 EDO.7: 5 residues within 4Å: Chain A: F.5, N.6, Y.7, D.15, Y.50 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:N.6, A:N.6, A:D.15, A:Y.50 EDO.11: 6 residues within 4Å: Chain A: N.185 Chain B: S.60, F.61, Y.62, S.224, T.226 2 PLIP interactions: 1 interactions with chain A, 1 interactions with chain B Water bridges: A:N.185 Hydrogen bonds: B:S.224 EDO.12: 3 residues within 4Å: Chain B: I.16, T.17, F.18 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:F.18 Water bridges: B:I.16

1 x A2G: 2-acetamido-2-deoxy-alpha-D-galactopyranose(Non-covalent)

A2G.10: 11 residues within 4Å: Chain B: A.77, D.78, G.95, G.96, Y.97, W.122, N.124, E.126, W.127, G.211, Q.212 10 PLIP interactions: 10 interactions with chain B Hydrophobic interactions: B:Y.97, B:E.126, B:W.127 Hydrogen bonds: B:D.78, B:G.96, B:N.124, B:N.124, B:E.126, B:Q.212 Water bridges: B:G.211

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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