Structure of PDB 5hfj Chain A Binding Site BS01

Receptor Information
>5hfj Chain A (length=201) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIQIYHADAFEIIKDFYQQNLKVDAIITDPPYNFKLLEWIARYAPLVNPN
GCMVIFCSYRFISYIADFLEENGFVVKDFIQWVKNNPMPRNIHRRYVQDT
EFALWAVKKKAKWVFNKPKNEKYLRPLILKSPVVSGLEKTKHSLALMEKI
ISIHTNPNDIVLDPFMGSGTTGLACKNLERNFIGIESEKEYFQTAKKRLN
L
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain5hfj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5hfj Biochemical and structural characterization of a DNA N6-adenine methyltransferase from Helicobacter pylori
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D8 A9 D29 P30 K165 K167 F195 M196 G197 S198 T200 E216 S217 Y221
Binding residue
(residue number reindexed from 1)		D8 A9 D29 P30 K139 K141 F165 M166 G167 S168 T170 E186 S187 Y191
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.39,Kd=41uM
Enzymatic activity
Catalytic site (original residue number in PDB) D29 P30
Catalytic site (residue number reindexed from 1) D29 P30
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity
Biological Process
GO:0009307 DNA restriction-modification system
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:5hfj, PDBe:5hfj, PDBj:5hfj
PDBsum5hfj
PubMed27259995
UniProtO24891

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