2ISG: Neurotoxin BoNT/A

Name: PDB 2ISG: Botulinum Neurotoxin A Light Chain WT Crystal Form B
Published: 2006-11-07
License: https://creativecommons.org/publicdomain/zero/1.0/
Keywords: toxin

Botulinum Neurotoxin A Light Chain WT Crystal Form B. Determined by X-ray diffraction at 2.0 Å resolution. Released 7 Nov 2006.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Clostridium botulinum
Chains: 2
Atoms: 6,998
Mol. weight: 96.57 kDa
Ligands: NI, ZN
Released: 7 Nov 2006

Explore 2ISG in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

2ISG contains 37 α-helices and 46 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 18 helices, 23 β-strands

Element	Residues	Length	Sheet
α-helix	13-14	2
β-strand	19-23	5	1
α-helix	30-32	3
β-strand	33-39	7	1
β-strand	42-48	7	1
α-helix	61-62	2
α-helix	65-67	3
α-helix	81-99	19
α-helix	102-113	12
α-helix	115-117	3
β-strand	119	1	2
β-strand	126-127	2	3
β-strand	128	1	2
α-helix	131-133	3
β-strand	134-138	5	1
β-strand	144-148	5	1
β-strand	151-155	5	1
β-strand	164-166	3	1
β-strand	184-187	4	1
β-strand	192-198	7	4
β-strand	211-214	4	4
α-helix	217-232	16
β-strand	242-244	3	5
β-strand	257-259	3	5
α-helix	260-266	7
α-helix	268-273	6
α-helix	276-298	23
β-strand	302-303	2	3
α-helix	310-320	11
β-strand	324-325	2	6
β-strand	331-332	2	6
α-helix	335-343	9
α-helix	344-348	5
α-helix	351-358	8
β-strand	372-375	4	4
β-strand	385	1	7
β-strand	389	1	7
α-helix	402-404	3
β-strand	405	1	4
α-helix	410-412	3
β-strand	414-415	2	4

Chain B: 19 helices, 23 β-strands

Element	Residues	Length	Sheet
α-helix	13-14	2
β-strand	19-23	5	8
α-helix	30-32	3
β-strand	33-39	7	8
β-strand	42-48	7	8
α-helix	61-62	2
α-helix	65-67	3
α-helix	81-99	19
α-helix	102-113	12
α-helix	115-117	3
β-strand	119	1	9
β-strand	126-127	2	10
β-strand	128	1	9
α-helix	131-133	3
β-strand	134-138	5	8
β-strand	144-148	5	8
β-strand	151-155	5	8
β-strand	164-166	3	8
β-strand	184-187	4	8
β-strand	192-198	7	11
β-strand	211-214	4	11
α-helix	217-232	16
α-helix	236-238	3
β-strand	242-244	3	12
β-strand	257-259	3	12
α-helix	260-266	7
α-helix	268-273	6
α-helix	276-298	23
β-strand	302-303	2	10
α-helix	310-320	11
β-strand	324-325	2	13
β-strand	331-332	2	13
α-helix	335-343	9
α-helix	344-348	5
α-helix	351-358	8
β-strand	372-375	4	11
β-strand	385	1	14
β-strand	389	1	14
α-helix	402-404	3
β-strand	405	1	11
α-helix	410-412	3
β-strand	414-415	2	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Neurotoxin BoNT/A	A, B	protein	421	Clostridium botulinum	P0DPI0 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>2ISG_1 Neurotoxin BoNT/A (chains A, B)
PFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNP
PPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGS
TIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYG
STQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNR
VFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAK
SIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVL
NRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTP
G

Ligands and cofactors

ID	Name	Formula	Copies
NI	Nickel (II) ion	Ni	2
ZN	Zinc ion	Zn	2

Primary citation

Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons. Burnett, J.C., Ruthel, G., Stegmann, C.M. et al. J Biol Chem (2007) 282:5004-5014. DOI 10.1074/jbc.M608166200 · PubMed

Other PDB entries of the same protein (UniProt P0DPI0 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8RVI 1.6 Å, Structure of the binding domain of BoNT/A mutant H1253K in complex with the GM1a…
6XCF 1.68 Å, Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with…
6XCB 1.74 Å, Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with…
8RVH 1.8 Å, Structure of the binding domain of BoNT/A mutant Y1117V/H1253K in complex with the GD1a…
6XCC 1.9 Å, Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with…
8RVG 1.9 Å, Structure of the binding domain of BoNT/A mutant Y1117V in complex with the GD1a…
6XCD 1.92 Å, Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with…
2IMA 1.94 Å, Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by…
2ISH 2.0 Å, Botulinum Neurotoxin A Light Chain WT Crystal Form C
2ISE 2.2 Å, Botulinum Neurotoxin A Light Chain WT Crystal Form A
7KYF 2.33 Å, Botulism Neurooxin Light Chain A app form
6XCE 2.5 Å, Structure of the C. botulinum neurotoxin serotype A light chain protease in complex with…

Browse structure collections

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