Structure of PDB 5mmn Chain A Binding Site BS01

Receptor Information
>5mmn Chain A (length=205) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHC
KEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLNSYKVSGG
LHGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTG
TMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKED
HFHYE
Ligand information
Ligand IDO54
InChIInChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)
InChIKeyITGDBTWKMCUOIO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C
FormulaC19 H20 N4 O
Name1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
ChEMBLCHEMBL4086418
DrugBank
ZINCZINC000164909157
PDB chain5mmn 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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PDB5mmn Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V43 N46 E50 V71 D73 I78 P79 I94
Binding residue
(residue number reindexed from 1)		V37 N40 E44 V65 D67 I72 P73 I88
Annotation score1
Binding affinityMOAD: ic50=0.125uM
PDBbind-CN: -logKd/Ki=6.70,IC50<0.2uM
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005524 ATP binding
Biological Process
GO:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:5mmn, PDBe:5mmn, PDBj:5mmn
PDBsum5mmn
PubMed28406299
UniProtP0AES7|GYRB_ECO57 DNA gyrase subunit B (Gene Name=gyrB)

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