Structure of PDB 4rtl Chain A Binding Site BS02

Receptor Information
>4rtl Chain A (length=254) Species: 1110693 (Escherichia coli str. K-12 substr. MDS42) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNRAFLKWAGGKYPLLDDIKRHLPKGECLVEPFVGAGSVFLNTDFSRYIL
ADINSDLISLYNIVKMRTDEYVQAARELFVPETNCAEVYYQFREEFNKSQ
DPFRRAVLFLYLNRYGYNGLCRYNLRGEFNVPFGRYKKPYFPEAELYHFA
EKAQNAFFYCESYADSMARADDSSVVYCDPPYAPLSANSFTLEQQAHLAE
IAEGLVERHIPVLISNHDTMLTREWYQRAKLHVVKVRRSIRKKVDELLAL
YKPG
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain4rtl Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rtl Structures of Escherichia coli DNA adenine methyltransferase (Dam) in complex with a non-GATC sequence: potential implications for methylation-independent transcriptional repression.
Resolution2.193 Å
Binding residue
(original residue number in PDB)		F35 V36 A38 D54 I55 D181
Binding residue
(residue number reindexed from 1)		F33 V34 A36 D52 I53 D179
Annotation score3
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:0003677 DNA binding
GO:0005515 protein binding
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:0006260 DNA replication
GO:0006261 DNA-templated DNA replication
GO:0006298 mismatch repair
GO:0009307 DNA restriction-modification system
GO:0009411 response to UV
GO:0032259 methylation
GO:1902328 bacterial-type DNA replication initiation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rtl, PDBe:4rtl, PDBj:4rtl
PDBsum4rtl
PubMed25845600
UniProtP0AEE8|DMA_ECOLI DNA adenine methylase (Gene Name=dam)

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