Structure of PDB 7c7n Chain A Binding Site BS01

Receptor Information
>7c7n Chain A (length=198) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHC
KEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHGLHGVGV
SVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFW
PSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHY
Ligand information
Ligand IDFKR
InChIInChI=1S/C18H14FN3O4/c1-20-14-8-11(19)6-10-7-13(17(24)22-15(10)14)16(23)21-12-4-2-9(3-5-12)18(25)26/h2-8,20H,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyDFAPUBLMKMWKJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O)F
CACTVS 3.385CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
FormulaC18 H14 F N3 O4
Name4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid
ChEMBLCHEMBL4764566
DrugBank
ZINC
PDB chain7c7n 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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PDB7c7n Lead optimization of 8-(methylamino)-2-oxo-1,2-dihydroquinolines as bacterial type II topoisomerase inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N46 E50 V71 D73 R76 G77 I78 P79 V120 R136 T165
Binding residue
(residue number reindexed from 1)		N40 E44 V65 D67 R70 G71 I72 P73 V100 R116 T145
Annotation score1
Binding affinityMOAD: ic50=0.36nM
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:7c7n, PDBe:7c7n, PDBj:7c7n
PDBsum7c7n
PubMed33032189
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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