Structure of PDB 2h11 Chain B Binding Site BS01

Receptor Information
>2h11 Chain B (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQKNQVLTLEEWQDKWVNGKTAFHQEQGHQLLKKHLDTFLKGKSGLRVF
FPLCGKAVEMKWFADRGHSVVGVEISELGIQEFFTEQNLSYSEEPITEIP
GTKVFKSSSGNISLYCCSIFDLPRTNIGKFDMIWDRGALVAINPGDRKCY
ADTMFSLLGKKFQYLLCVLSYDPTKHPGPPFYVPHAEIERLFGKICNIRC
LEKVDAFEERHKSWGIDCLFEKLYLLTEK
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 chain2h11 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2h11 Structural basis of allele variation of human thiopurine-S-methyltransferase.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		L26 W29 W33 F40 L69 C70 E90 I91 S134 I135 R152 G153
Binding residue
(residue number reindexed from 1)		L10 W13 W17 F24 L53 C54 E74 I75 S118 I119 R136 G137
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.67: thiopurine S-methyltransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008119 thiopurine S-methyltransferase activity
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006805 xenobiotic metabolic process
GO:0032259 methylation
GO:0042178 xenobiotic catabolic 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:2h11, PDBe:2h11, PDBj:2h11
PDBsum2h11
PubMed17243178
UniProtP51580|TPMT_HUMAN Thiopurine S-methyltransferase (Gene Name=TPMT)

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