Structure of PDB 6kzx Chain A Binding Site BS01

Receptor Information
>6kzx 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
KEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHLHGVGVS
VVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWP
SLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE
Ligand information
Ligand IDE0L
InChIInChI=1S/C18H15N3O4/c1-19-14-7-3-4-10-9-13(17(23)21-15(10)14)16(22)20-12-6-2-5-11(8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyYSERSASIIDQYQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C(=O)O
CACTVS 3.385CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)=O)C(=O)Nc12
FormulaC18 H15 N3 O4
Name3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid;
3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6kzx 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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PDB6kzx Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N46 E50 V71 D73 R76 I78 P79 T165
Binding residue
(residue number reindexed from 1)		N40 E44 V65 D67 R70 I72 P73 T144
Annotation score1
Binding affinityMOAD: ic50=0.2uM
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:6kzx, PDBe:6kzx, PDBj:6kzx
PDBsum6kzx
PubMed32391502
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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