Structure of PDB 2np6 Chain A Binding Site BS03

Receptor Information
>2np6 Chain A (length=394) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTAYRFVG
VEIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVGEASKYPI
HVFKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWL
VLEDFALLREFLAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWD
TQESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFA
ARSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERA
KELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPS
SLVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHT
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 chain2np6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2np6 Differential binding of s-adenosylmethionine, s-adenosylhomocysteine and sinefungin to the adenine-specific DNA methyltransferase M.Taqi
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R20 V21 A47 E71 I72 D89 F90 N105 P107
Binding residue
(residue number reindexed from 1)		R1 V2 A28 E52 I53 D70 F71 N86 P88
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:2np6, PDBe:2np6, PDBj:2np6
PDBsum2np6
PubMed
UniProtP14385|MTTA_THEAQ Type II methyltransferase M.TaqI (Gene Name=taqIM)

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