Structure of PDB 6f86 Chain A Binding Site BS01

Receptor Information
>6f86 Chain A (length=187) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIH
ADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLGVGVSVVNALSQKLEL
VIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEF
EYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE
Ligand information
Ligand IDCWW
InChIInChI=1S/C17H16BrN7O2/c1-2-20-17(27)24-15-6-14(25-10-11(18)7-22-25)13(9-21-15)16(26)23-12-4-3-5-19-8-12/h3-10H,2H2,1H3,(H,23,26)(H2,20,21,24,27)
InChIKeyMHDUFODFABPRAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3
OpenEye OEToolkits 2.0.6CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br
FormulaC17 H16 Br N7 O2
Name4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
ChEMBLCHEMBL4449908
DrugBank
ZINC
PDB chain6f86 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f86 New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V43 E50 V71 D73 R76 G77 I78 P79 R136 T165
Binding residue
(residue number reindexed from 1)		V29 E36 V57 D59 R62 G63 I64 P65 R104 T133
Annotation score1
Binding affinityMOAD: ic50=0.037uM
PDBbind-CN: -logKd/Ki=7.43,IC50=37nM
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:6f86, PDBe:6f86, PDBj:6f86
PDBsum6f86
PubMed31257079
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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