Structure of PDB 7dqu Chain B Binding Site BS02

Receptor Information
>7dqu Chain B (length=188) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHA
DNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLELV
IQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFE
YEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYEGG
Ligand information
Ligand IDMPB
InChIInChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKeyLXCFILQKKLGQFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)c1ccc(cc1)O
ACDLabs 10.04O=C(OC)c1ccc(O)cc1
CACTVS 3.341COC(=O)c1ccc(O)cc1
FormulaC8 H8 O3
Name4-HYDROXY-BENZOIC ACID METHYL ESTER
ChEMBLCHEMBL325372
DrugBankDB14212
ZINCZINC000000001712
PDB chain7dqu Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7dqu Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		V43 N46 A47 Q72 D73 I78 V120 T165 V167
Binding residue
(residue number reindexed from 1)		V28 N31 A32 Q57 D58 I63 V87 T132 V134
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7dqu, PDBe:7dqu, PDBj:7dqu
PDBsum7dqu
PubMed34098257
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

[Back to BioLiP]