Structure of PDB 4kys Chain A Binding Site BS02

Receptor Information

>4kys Chain A (length=366) Species: 441770 (Clostridium botulinum A str. ATCC 19397) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QTLNVALYEYVPDPIRFKKAVETEWNKKEPNIKLNFVDWDCYSEDPPKDL
DVFVFDAVYLSHFVKEGYLSEIPEKDIKNKEDILPFAMEGCTIKGSAYAI
PQIISTNLLFSRKGDYDIQKVNSVYDLYDKLGKFTSEDIILPNNKGLLID
MSGGTSKACMYLDSLIDTTQEYTKFCSLPNLNELNKDAIESLVLLQSMAG
KSQANYWPENNDSYIRAKWFINGKGRAYIGYTEAMSQMKEFANDIDFKTI
SLSKNSNIPIFYGDVVGINSSITNSYKKEKAIELANIITDKNTMVKAVSP
DENNKYPQYLLPARRSVYHNLGNKYPIYGKLYKIADNSNNKLFRTGPEIR
EWLKQAKKIITEYLQQ

Ligand information

Ligand ID

InChI

InChI=1S/Mg/q+2

InChIKey

JLVVSXFLKOJNIY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mg+2]
CACTVS 3.341	[Mg++]

Formula

Name

MAGNESIUM ION

PDB chain

4kys Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4kys Structure of a Clostridium botulinum C143S Thiaminase I/Thiamin Complex Reveals Active Site Architecture.
Resolution	2.18 Å
Binding residue (original residue number in PDB)	D201 D205 N295 I296
Binding residue (residue number reindexed from 1)	D163 D167 N257 I258
Annotation score	4

External links

PDB	RCSB:4kys, PDBe:4kys, PDBj:4kys
PDBsum	4kys
PubMed	24079939

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