Structure of PDB 7dql Chain A Binding Site BS02

Receptor Information
>7dql 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 ID4CL
InChIInChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKeyWWOBYPKUYODHDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)O)O
CACTVS 3.341Oc1ccc(Cl)cc1O
ACDLabs 10.04Clc1cc(O)c(O)cc1
FormulaC6 H5 Cl O2
Name4-CHLOROBENZENE-1,2-DIOL
ChEMBL
DrugBank
ZINCZINC000000388291
PDB chain7dql 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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PDB7dql Identification of new building blocks by fragment screening for discovering GyrB inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		V43 N46 A47 V71 D73 V120 T165 V167
Binding residue
(residue number reindexed from 1)		V28 N31 A32 V56 D58 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7dql, PDBe:7dql, PDBj:7dql
PDBsum7dql
PubMed34098257
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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