Structure of PDB 7lt5 Chain C Binding Site BS03

Receptor Information
>7lt5 Chain C (length=560) Species: 272563 (Clostridioides difficile 630) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNFLLSKEYENSLDVDTKKASGIYYTPKIIVDYIVKKTLKNHDIIKNPYP
RILDISCGCGNFLLEVYDILYDLFEENIYELKKKYDENYWTVDNIHRHIL
NYCIYGADIDEKAISILKDSLTNIKINLFCCDSLKKKWRYKFDYIVGNPP
YIGHKKLEKKYKKFLLEKYSEVYKDKADLYFCFYKKIIDILKQGGIGSVI
TPRYFLESLSGKDLREYIKSNVNVQEIVDFLGANIFKNIGVSSCILTFDK
KKTKETYIDVFKIKNEDICINKFETLEELLKSSKFEHFNINQRLLSDEWI
LVNKDDETFYNKIQEKCKYSLEDIAISFQGIITGCDKAFILSKDDVKLNL
VDDKFLKCWIKSKNINKYIVDKSEYRLIYSNDIDNENTNKRILDEIIGLY
KTKLENRRECKSGIRKWYELQWGREKLFFERKKIMYPYKSNENRFAIDYD
NNFSSADVYSFFIKEEYLDKFSYEYLVGILNSSVYDKYFKITAKKMSKNI
YDYYPNKVMKIRIFRDNNYEEIENLSKQIISILLNKSIDKGKVEKLQIKM
DNLIMDSLGI
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 chain7lt5 Chain C Residue 601 [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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PDB7lt5 Clostridioides difficile specific DNA adenine methyltransferase CamA squeezes and flips adenine out of DNA helix.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		S27 G28 I29 Y30 Y31 T32 S62 C63 N67 F68 D114 I115 D149 S150 N165 P167 F200
Binding residue
(residue number reindexed from 1)		S21 G22 I23 Y24 Y25 T26 S56 C57 N61 F62 D108 I109 D132 S133 N148 P150 F183
Annotation score5
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:0008168 methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity
Biological Process
GO:0006304 DNA modification
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7lt5, PDBe:7lt5, PDBj:7lt5
PDBsum7lt5
PubMed34103525
UniProtQ183J3

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