Structure of PDB 1aqj Chain B Binding Site BS01
Receptor Information
>1aqj Chain B (length=383) Species:
271
(Thermus aquaticus) [
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VETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTGYRFVGV
EIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVFKAVKDLYK
KAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLEDFALLREF
LAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWDTQESESGFTPI
LWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARSPEFKKHPA
VRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKELRDFYATPH
LVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSSLVQWLNSEAM
QKHVRTLYRDFVPHLTLRMLERLPVRREYGFHT
Ligand information
Ligand ID
SFG
InChI
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKey
LMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370
N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370
N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01
O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Formula
C15 H23 N7 O5
Name
SINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBL
CHEMBL1214186
DrugBank
DB01910
ZINC
ZINC000004217451
PDB chain
1aqj Chain B Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
1aqj
Differential binding of S-adenosylmethionine S-adenosylhomocysteine and Sinefungin to the adenine-specific DNA methyltransferase M.TaqI.
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
V21 A47 E71 I72 D89 F90 N105 P106 P107 Y108
Binding residue
(residue number reindexed from 1)
V1 A27 E51 I52 D69 F70 N85 P86 P87 Y88
Annotation score
3
Enzymatic activity
Catalytic site (original residue number in PDB)
N105 P106 Y108 F196
Catalytic site (residue number reindexed from 1)
N85 P86 Y88 F166
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:1aqj
,
PDBe:1aqj
,
PDBj:1aqj
PDBsum
1aqj
PubMed
8995524
UniProt
P14385
|MTTA_THEAQ Type II methyltransferase M.TaqI (Gene Name=taqIM)
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