SMTL ID : 1i1e.1

CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 2.50 Å

Oligo State

monomer

Ligands

1 x DM2: DOXORUBICIN(Non-covalent)

DM2.1: 12 residues within 4Å: Chain A: E.1188, E.1189, L.1236, I.1237, G.1238, I.1239, H.1240, R.1241, C.1257, S.1259, W.1261, Y.1262 11 PLIP interactions: 11 interactions with chain A Hydrophobic interactions: A:E.1189, A:W.1261 Hydrogen bonds: A:E.1188, A:E.1189, A:L.1236, A:I.1239, A:H.1240, A:R.1241, A:S.1259, A:Y.1262 Salt bridges: A:H.1240

1 x ZN: ZINC ION(Non-covalent)

ZN.2: 4 residues within 4Å: Chain A: H.229, H.233, E.267 Ligands: SO4.3 4 PLIP interactions: 4 interactions with chain A Metal complexes: A:H.229, A:H.233, A:E.267, A:E.267

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

SO4.3: 6 residues within 4Å: Chain A: N.169, H.229, E.230, H.233, E.267 Ligands: ZN.2 3 PLIP interactions: 3 interactions with chain A Water bridges: A:E.230 Salt bridges: A:H.229, A:H.233

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Eswaramoorthy, S. et al., Crystallographic evidence for doxorubicin binding to the receptor-binding site in Clostridium botulinum neurotoxin B. Acta Crystallogr.,Sect.D (2001)

Release Date

2001-11-21

Peptides

BOTULINUM NEUROTOXIN TYPE B: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

BOTULINUM NEUROTOXIN TYPE B

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