Structure of PDB 4kys Chain B Binding Site BS02

Receptor Information
>4kys Chain B (length=365) 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]
TLNVALYEYVPDPIRFKKAVETEWNKKEPNIKLNFVDWDCYSEDPPKDLD
VFVFDAVYLSHFVKEGYLSEIPEKDIKNKEDILPFAMEGCTIKGSAYAIP
QIISTNLLFSRKGDYDIQKVNSVYDLYDKLGKFTSEDIILPNNKGLLIDM
SGGTSKACMYLDSLIDTTQEYTKFCSLPNLNELNKDAIESLVLLQSMAGK
SQANYWPENNDSYIRAKWFINGKGRAYIGYTEAMSQMKEFANDIDFKTIS
LSKNSNIPIFYGDVVGINSSITNSYKKEKAIELANIITDKNTMVKAVSPD
ENNKYPQYLLPARRSVYHNLGNKYPIYGKLYKIADNSNNKLFRTGPEIRE
WLKQAKKIITEYLQQ
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4kys Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4kys Structure of a Clostridium botulinum C143S Thiaminase I/Thiamin Complex Reveals Active Site Architecture.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		D201 D205 N295 I296
Binding residue
(residue number reindexed from 1)		D162 D166 N256 I257
Annotation score4
External links