Structure of PDB 7dps Chain A Binding Site BS02

Receptor Information
>7dps Chain A (length=185) 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
YEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHY
Ligand information
Ligand IDHF6
InChIInChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
InChIKeyNITWSHWHQAQBAW-QPJJXVBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)/C=C/c1ccc(O)cc1
CACTVS 3.385COC(=O)C=Cc1ccc(O)cc1
OpenEye OEToolkits 2.0.7COC(=O)C=Cc1ccc(cc1)O
OpenEye OEToolkits 2.0.7COC(=O)/C=C/c1ccc(cc1)O
FormulaC10 H10 O3
Namemethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
ChEMBLCHEMBL146816
DrugBank
ZINCZINC000000153731
PDB chain7dps Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dps Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		N46 E50 I78 V167
Binding residue
(residue number reindexed from 1)		N31 E35 I63 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7dps, PDBe:7dps, PDBj:7dps
PDBsum7dps
PubMed34098257
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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