Structure of PDB 7m6b Chain B Binding Site BS02

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 IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain7m6b Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y8 M34 G36 D57 L58 D162 Y163 D179
Binding residue
(residue number reindexed from 1)		Y8 M34 G36 D57 L58 D162 Y163 D179
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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