Structure of PDB 2gb4 Chain A Binding Site BS01

Receptor Information
>2gb4 Chain A (length=231) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAEVQKNQVLTLEDWKEKWVTRHISFHQEQGHQLLKKHLDTFLKGQSGLR
VFFPLCGKAIEMKWFADRGHTVVGVEISEIGIREFFAEQNLSYTEEPLAE
IAGAKVFKSSSGSISLYCCSIFDLPRANIGKFDRIWDRGALVAINPGDHD
RYADIILSLLRKEFQYLVAVLSYDPTKHAGPPFYVPSAELKRLFGTKCSM
QCLEEVDALEERHKAWGLDYLFEKLYLLTEK
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain2gb4 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gb4 Crystal structure of Thiopurine methyltransferase (18204406) from Mus musculus at 1.35 A resolution
Resolution1.25 Å
Binding residue
(original residue number in PDB)		L21 W24 F35 L64 C65 E85 I86 S129 I130 R147 G148
Binding residue
(residue number reindexed from 1)		L12 W15 F26 L55 C56 E76 I77 S120 I121 R138 G139
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:2gb4, PDBe:2gb4, PDBj:2gb4
PDBsum2gb4
PubMed
UniProtO55060|TPMT_MOUSE Thiopurine S-methyltransferase (Gene Name=Tpmt)

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