Structure of PDB 6kzz Chain A Binding Site BS01

Receptor Information
>6kzz Chain A (length=196) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGH
CKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHVGVSVV
NALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSL
ETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE
Ligand information
Ligand IDE0R
InChIInChI=1S/C18H15N3O4/c1-19-14-4-2-3-11-9-13(17(23)21-15(11)14)16(22)20-12-7-5-10(6-8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyVUXYPRAXFABKBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12
OpenEye OEToolkits 2.0.7CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O
FormulaC18 H15 N3 O4
Name4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid;
4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid
ChEMBLCHEMBL4776589
DrugBank
ZINC
PDB chain6kzz 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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PDB6kzz Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)
N46 E50 V71 D73 R76 G77 I78 P79 R136 T165
Binding residue
(residue number reindexed from 1)
N41 E45 V66 D68 R71 G72 I73 P74 R113 T142
Annotation score1
Binding affinityMOAD: ic50=0.0017uM
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:6kzz, PDBe:6kzz, PDBj:6kzz
PDBsum6kzz
PubMed32391502
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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