Structure of PDB 4hz5 Chain A Binding Site BS01

Receptor Information
>4hz5 Chain A (length=191) Species: 226185 (Enterococcus faecalis V583) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGNEINVTIQK
DNSICVADSGRGMPTGMHASGIPTVEVIFTVLHHGVGASVVNALSKWLEV
HIVRDGVEYMERFEDGGKPVGTLKKIGKTKKRNGTSVTFLPDDTIFSTTN
FSYEILAERLRESAFLLKGVKITLTDERGEEPKEEVFHYEE
Ligand information
Ligand ID19Y
InChIInChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)
InChIKeyLEMXQPJEGCAOFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O
CACTVS 3.370CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
FormulaC15 H14 N4 O2 S
Name6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
ChEMBLCHEMBL2331853
DrugBank
ZINCZINC000095588400
PDB chain4hz5 Chain A Residue 301 [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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PDB4hz5 Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I46 N49 E53 D76 R79 G80 M81 P82 H118 T169
Binding residue
(residue number reindexed from 1)		I28 N31 E35 D58 R61 G62 M63 P64 H84 T135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,Ki=1.2uM
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:4hz5, PDBe:4hz5, PDBj:4hz5
PDBsum4hz5
PubMed23352267
UniProtH7C794|PARE_ENTFA DNA topoisomerase 4 subunit B (Gene Name=parE)

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