Structure of PDB 3ihk Chain B Binding Site BS04

Receptor Information
>3ihk Chain B (length=208) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKVALFSGGDLTYFTRDFDYFVGIDKGSSFLLKNQLPLDLAIGDFDSVSA
EEFKQIKAKAKKLVMAPAEKNDTDTELALKTIFDCFGRVEIIVFGAFGGR
IDHMLSNIFLPSDPDLAPFMRCFKLRDEQNLVEFFPAGQHQIEQATDMVY
ISFMAANGAHLSIQDAKYELTEENYFQKKIYSSNEFKDKPICFSVASGYV
VVIQTKDR
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain3ihk Chain C Residue 219 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ihk Northeast Structural Genomics Consortium Target SmR83
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y169 S183 S184
Binding residue
(residue number reindexed from 1)		Y168 S182 S183
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.6.2: thiamine diphosphokinase.
Gene Ontology
Molecular Function
GO:0004788 thiamine diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030975 thiamine binding
GO:0046872 metal ion binding
Biological Process
GO:0006772 thiamine metabolic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation
GO:0042723 thiamine-containing compound metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ihk, PDBe:3ihk, PDBj:3ihk
PDBsum3ihk
PubMed
UniProtQ8DVV9

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