Structure of PDB 7rfl Chain C Binding Site BS03

Receptor Information
>7rfl Chain C (length=543) Species: 272563 (Clostridioides difficile 630) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKASGIYYTPKIIVDYIVKKTLKNHDIIKNPYPRILDISCGCGNFLLEVY
DILYDLFEENIYELKKKYDENYWTVDNIHRHILNYCIYGADIDEKAISIL
KDSLTNIKINLFCCDSLKKKWRYKFDYIVGNPPYIGHKKLEKKYKKFLLE
KYSEVYKDKADLYFCFYKKIIDILKQGGIGSVITPRYFLESLSGKDLREY
IKSNVNVQEIVDFLGANIFKNIGVSSCILTFDKKKTKETYIDVFKIKNED
ICINKFETLEELLKSSKFEHFNINQRLLSDEWILVNKDDETFYNKIQEKC
KYSLEDIAISFQGIITGCDKAFILSKDDVKLNLVDDKFLKCWIKSKNINK
YIVDKSEYRLIYSNDIDNENTNKRILDEIIGLYKTKLENRRECKSGIRKW
YELQWGREKLFFERKKIMYPYKSNENRFAIDYDNNFSSADVYSFFIKEEY
LDKFSYEYLVGILNSSVYDKYFKITAKKMSKNIYDYYPNKVMKIRIFRDN
NYEEIENLSKQIISILLNKSIDKGKVEKLQIKMDNLIMDSLGI
Ligand information
Ligand IDAW2
InChIInChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKeyIQCKJUKAQJINMK-HUBRGWSESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C(C(C(O2)n3cc(c4c3ncnc4N)Br)O)O
OpenEye OEToolkits 1.7.6CC(C)[N@](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)O
ACDLabs 12.01Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(C)C)CCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N
FormulaC28 H40 Br N7 O4
Name5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL3087498
DrugBank
ZINCZINC000097956664
PDB chain7rfl 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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PDB7rfl Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		K25 Y30 D114 I115 K118 A119 D149 S150
Binding residue
(residue number reindexed from 1)		K2 Y7 D91 I92 K95 A96 D115 S116
Annotation score1
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:7rfl, PDBe:7rfl, PDBj:7rfl
PDBsum7rfl
PubMed34523387
UniProtQ183J3

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