Structure of PDB 4kys Chain A Binding Site BS01

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 IDVIB
InChIInChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
FormulaC12 H17 N4 O S
Name3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
THIAMIN;
VITAMIN B1
ChEMBLCHEMBL1547
DrugBankDB00152
ZINCZINC000000049153
PDB chain4kys Chain A Residue 501 [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)		Y46 Y80 D94 S143 Y269 E271 Y300 D302
Binding residue
(residue number reindexed from 1)		Y8 Y42 D56 S105 Y231 E233 Y262 D264
Annotation score4
External links