Structure of PDB 5a65 Chain B Binding Site BS03

Receptor Information
>5a65 Chain B (length=197) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMTQGLIEVERKFAPGPDTEERLQELGATLEHRVTFRDTYYDTSELSLM
LSDHWLRQREGSGWELKCPHNEYVEVTSEAAIVAQLFELLPAGVAAVLGS
LKLQEVASFITTRSSWKLALSEPQLTIDLDSADFGYAVGEVEAMVHEKAE
VPAALEKIITVSSMLGVPAQEEAPAKLMVYLQRFRPLDYQRLLEAAS
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 chain5a65 Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a65 Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		K11 W53 R55 R57 Y79 K193 M195
Binding residue
(residue number reindexed from 1)		K13 W55 R57 R59 Y73 K176 M178
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.28: thiamine-triphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050333 thiamine triphosphate phosphatase activity
Biological Process
GO:0006772 thiamine metabolic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016311 dephosphorylation
GO:0042357 thiamine diphosphate metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5a65, PDBe:5a65, PDBj:5a65
PDBsum5a65
PubMed26221030
UniProtQ8JZL3|THTPA_MOUSE Thiamine-triphosphatase (Gene Name=Thtpa)

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