Structure of PDB 3bgd Chain B Binding Site BS03

Receptor Information
>3bgd Chain B (length=232) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDAEVQKNQVLTLEDWKEKWVTRHISFHQEQGHQLLKKHLDTFLKGQSGL
RVFFPLCGKAIEMKWFADRGHTVVGVEISEIGIREFFAEQNLSYTEEPLA
EIAGAKVFKSSSGSISLYCCSIFDLPRANIGKFDRIWDRGALVAINPGDH
DRYADIILSLLRKEFQYLVAVLSYDPTKHAGPPFYVPSAELKRLFGTKCS
MQCLEEVDALEERHKAWGLDYLFEKLYLLTEK
Ligand information
Ligand IDPM6
InChIInChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKeyGLVAUDGFNGKCSF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)S
CACTVS 3.341Sc1ncnc2[nH]cnc12
ACDLabs 10.04n2c1c(ncn1)c(nc2)S
FormulaC5 H4 N4 S
Name9H-purine-6-thiol;
6-Mercaptopurine
ChEMBLCHEMBL1425
DrugBankDB01033
ZINCZINC000004658290
PDB chain3bgd Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bgd Structural Basis of Substrate Recognition in Thiopurine S-Methyltransferase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H47 T50 F51 L212 L236
Binding residue
(residue number reindexed from 1)		H39 T42 F43 L204 L228
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.67: thiopurine S-methyltransferase.
Gene Ontology
Molecular Function
GO:0008119 thiopurine S-methyltransferase activity
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bgd, PDBe:3bgd, PDBj:3bgd
PDBsum3bgd
PubMed18484748
UniProtO55060|TPMT_MOUSE Thiopurine S-methyltransferase (Gene Name=Tpmt)

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