Structure of PDB 7p2w Chain A Binding Site BS01

Receptor Information
>7p2w Chain A (length=204) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTI
HADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKFDDNSYKVGL
HGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGT
MVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDH
FHYE
Ligand information
Ligand ID4QR
InChIInChI=1S/C22H15Cl2N3O6S/c1-9-15(23)16(24)18(25-9)19(28)27-22-26-17-13(6-12(21(31)32)7-14(17)34-22)33-8-10-3-2-4-11(5-10)20(29)30/h2-7,25H,8H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyUPBISVUBHUBAHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4cccc(c4)C(=O)O)Cl)Cl
FormulaC22 H15 Cl2 N3 O6 S
Name2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid
ChEMBLCHEMBL4850565
DrugBank
ZINC
PDB chain7p2w 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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PDB7p2w Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N46 E50 D73 R76 G77 I78 P79 V118 V120 R136 T165
Binding residue
(residue number reindexed from 1)		N33 E37 D60 R63 G64 I65 P66 V103 V105 R121 T150
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:7p2w, PDBe:7p2w, PDBj:7p2w
PDBsum7p2w
PubMed36634346
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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