Structure of PDB 2ibt Chain A Binding Site BS03

Receptor Information
>2ibt Chain A (length=393) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTAYRFVGV
EIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVGEASKYPIH
VFKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLV
LEDFALLREFLAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWDT
QESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAA
RSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAK
ELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSS
LVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHT
Ligand information
Ligand IDNEA
InChIInChI=1S/C12H18N6O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
InChIKeyAPAPOJUCRZTCHD-WOUKDFQISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCN)O)O)N
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCN)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCN)O)O)N
CACTVS 3.341NCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC12 H18 N6 O3 S
Name5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE
ChEMBLCHEMBL563938
DrugBank
ZINCZINC000005941246
PDB chain2ibt Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ibt 2-Aminopurine Flipped into the Active Site of the Adenine-Specific DNA Methyltransferase M.TaqI: Crystal Structures and Time-Resolved Fluorescence
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V21 A47 E71 I72 D89 F90 N105 P107 F146
Binding residue
(residue number reindexed from 1)		V1 A27 E51 I52 D69 F70 N85 P87 F126
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.72: site-specific DNA-methyltransferase (adenine-specific).
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0008168 methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity
Biological Process
GO:0006304 DNA modification
GO:0009307 DNA restriction-modification system
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ibt, PDBe:2ibt, PDBj:2ibt
PDBsum2ibt
PubMed17455934
UniProtP14385|MTTA_THEAQ Type II methyltransferase M.TaqI (Gene Name=taqIM)

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