Structure of PDB 3ihk Chain C Binding Site BS01

Receptor Information
>3ihk Chain C (length=207) 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
VVIQTKD
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 902 [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 Y182 S183 S184 N185
Binding residue
(residue number reindexed from 1)		Y168 Y181 S182 S183 N184
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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