Structure of PDB 3tvl Chain A Binding Site BS01

Receptor Information
>3tvl Chain A (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIEVERKFLPGPGTEERLQELGGTLEYRVTFRDTYYDTPELSLMQADHW
LRRREDSGWELKCPGAAGVLGPHTEYKELTAEPTIVAQLCKVLRADGLGA
GDVAAVLGPLGLQEVASFVTKRSAWKLVLPQLRVDLDTADFGYAVGEVEA
LVHEEAEVPTALEKIHRLSSMLGVPAQETAPAKLIVYLQRFRPQDYQRLL
EVNS
Ligand information
Ligand ID3PO
InChIInChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyUNXRWKVEANCORM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(OP(=O)(O)OP(=O)(O)O)(O)O
FormulaH5 O10 P3
NameTRIPHOSPHATE
ChEMBLCHEMBL1230191
DrugBankDB03896
ZINCZINC000006827739
PDB chain3tvl Chain A Residue 231 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tvl Structural determinants of specificity and catalytic mechanism in mammalian 25-kDa thiamine triphosphatase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)
K11 R55 R57 K65 R125
Binding residue
(residue number reindexed from 1)
K8 R52 R54 K62 R122
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,Kd<0.1mM
Enzymatic activity
Enzyme Commision number 3.6.1.28: thiamine-triphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050333 thiamine triphosphate phosphatase activity
Biological Process
GO:0006091 generation of precursor metabolites and energy
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:3tvl, PDBe:3tvl, PDBj:3tvl
PDBsum3tvl
PubMed23707715
UniProtQ9BU02|THTPA_HUMAN Thiamine-triphosphatase (Gene Name=THTPA)

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