Structure of PDB 5a64 Chain B Binding Site BS01

Receptor Information
>5a64 Chain B (length=192) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIEVERKFAPGPDTEERLQELGATLEHRVTFRDTYYDTSELSLMLSDHW
LRQREGSGWELKCPHNEYVEVTSEAAIVAQLFELLGSGEQKPAGVAAVLG
SLKLQEVASFITTRSSWKLAQLTIDLDSADFGYAVGEVEAMVHEKAEVPA
ALEKIITVSSMLGVPAQEEAPAKLMVYLQRFRPLDYQRLLEA
Ligand information
Ligand IDV4E
InChIInChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1
InChIKeyIWLROWZYZPNOFC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.385Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
FormulaC12 H20 N4 O10 P3 S
NameThiamine Triphosphate
ChEMBLCHEMBL3307173
DrugBank
ZINCZINC000008218065
PDB chain5a64 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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PDB5a64 Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K11 Y39 W53 R55 R57 K65 Y79 R125 E157 K193
Binding residue
(residue number reindexed from 1)		K8 Y36 W50 R52 R54 K62 Y68 R114 E137 K173
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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Biological Process
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Cellular Component
External links
PDB RCSB:5a64, PDBe:5a64, PDBj:5a64
PDBsum5a64
PubMed26221030
UniProtQ8JZL3|THTPA_MOUSE Thiamine-triphosphatase (Gene Name=Thtpa)

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