Structure of PDB 7m6b Chain B Binding Site BS01

Receptor Information
>7m6b Chain B (length=234) Species: 521460 (Caldicellulosiruptor bescii DSM 6725) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKNVLRYPGGKSKALKYILPNLPVGFREYREPMVGGGAVALAVKQLYTN
VKIKINDLNYDLICFWKQLRDNPVQLIEEVSKIKENYKDGRKLYEFLTSQ
NGGGEFERAVRFYILNRITFSGTVDSGGYSQQSFENRFTWSAINKLKQAA
EIIKDFEISHGDYEKLLFEPGNEVFIFLDPPYYSLSFDHERFAFNIKKCP
HLWMITYDDSPEVRKLFKFANIYEKELFITNYKL
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 chain7m6b Chain B 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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PDB7m6b Target highlights in CASP14: Analysis of models by structure providers.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M34 V35 G36 G37 G38 D57 L58 G161 D162 Y163 D179 P180 P181
Binding residue
(residue number reindexed from 1)		M34 V35 G36 G37 G38 D57 L58 G161 D162 Y163 D179 P180 P181
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.72: site-specific DNA-methyltransferase (adenine-specific).
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity
GO:0043565 sequence-specific DNA binding
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0006298 mismatch repair
GO:0009307 DNA restriction-modification system
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7m6b, PDBe:7m6b, PDBj:7m6b
PDBsum7m6b
PubMed34561912
UniProtB9MNH4

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