SMTL ID : 6f0p.1

Botulinum neurotoxin A4 Hc domain

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.34 Å

Oligo State

monomer

Ligands

1 x NI: NICKEL (II) ION(Non-covalent)

NI.1: 3 residues within 4Å: Chain A: E.340, H.390 Ligands: BTB.9 1 PLIP interactions: 1 interactions with chain A Metal complexes: A:H.390

2 x PEG: DI(HYDROXYETHYL)ETHER(Non-functional Binders)

PEG.2: 7 residues within 4Å: Chain A: R.52, I.54, P.200, H.201, Y.203, D.426 Ligands: PEG.3 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:P.200, A:D.426, A:D.426 Water bridges: A:R.52, A:R.52 PEG.3: 5 residues within 4Å: Chain A: K.40, R.52, I.54, L.56 Ligands: PEG.2 2 PLIP interactions: 2 interactions with chain A Water bridges: A:R.52, A:R.52

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

EDO.4: 5 residues within 4Å: Chain A: I.15, I.69, Y.71, W.111, L.211 2 PLIP interactions: 2 interactions with chain A Water bridges: A:I.69, A:Y.71 EDO.5: 5 residues within 4Å: Chain A: W.83, W.151, K.207, K.235, G.239 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:K.207, A:K.207, A:G.239 Water bridges: A:Q.50 EDO.6: 3 residues within 4Å: Chain A: K.137, Y.138, S.139 1 PLIP interactions: 1 interactions with chain A Water bridges: A:Y.138 EDO.7: 7 residues within 4Å: Chain A: P.87, K.88, F.90, D.426, G.427, W.428, R.429 3 PLIP interactions: 3 interactions with chain A Hydrogen bonds: A:R.429, A:R.429 Water bridges: A:R.429 EDO.8: 4 residues within 4Å: Chain A: D.245, I.298, K.300, E.327 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:K.300, A:K.300

1 x BTB: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL(Non-covalent)

BTB.9: 8 residues within 4Å: Chain A: E.340, F.389, H.390, V.399, S.401, W.403, Y.404 Ligands: NI.1 3 PLIP interactions: 3 interactions with chain A Hydrogen bonds: A:S.401 Water bridges: A:Y.404 Salt bridges: A:E.340

Links

RCSB   PDBe   PDBe-KB   PDBj   PDBsum   CATH   PLIP

Citation

Davies, J.R. et al., High resolution crystal structures of Clostridium botulinum neurotoxin A3 and A4 binding domains. J. Struct. Biol. (2018)

Release Date

2018-01-10

Peptides

Neurotoxin type A: A

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

Neurotoxin type A

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