Structure of PDB 5mmp Chain A Binding Site BS01

Receptor Information
>5mmp Chain A (length=191) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEI
IVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLVGVSVVNALSQ
KLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTN
VTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE
Ligand information
Ligand IDG3Z
InChIInChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)
InChIKeyPUJSFHKEPIXRAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4
CACTVS 3.385CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4
FormulaC22 H20 N6 O
Name1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
ChEMBLCHEMBL4074808
DrugBank
ZINC
PDB chain5mmp 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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PDB5mmp Discovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		N46 E50 V71 D73 R76 G77 I78 P79 I94 T165
Binding residue
(residue number reindexed from 1)		N37 E41 V62 D64 R67 G68 I69 P70 I85 T137
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
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:5mmp, PDBe:5mmp, PDBj:5mmp
PDBsum5mmp
PubMed28406299
UniProtP0AES7|GYRB_ECO57 DNA gyrase subunit B (Gene Name=gyrB)

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