Structure of PDB 4duh Chain A Binding Site BS01

Receptor Information
>4duh Chain A (length=195) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIH
ADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKFDDNSGVGVSV
VNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPS
LETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFH
Ligand information
Ligand IDRLI
InChIInChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)
InChIKeyJOAXMWDTALNZFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(cc3)C(O)=O)n2
OpenEye OEToolkits 1.7.6CCC(=O)Nc1nc(c(s1)c2csc(n2)Nc3ccc(cc3)C(=O)O)C
ACDLabs 12.01O=C(O)c3ccc(Nc1nc(cs1)c2sc(nc2C)NC(=O)CC)cc3
FormulaC17 H16 N4 O3 S2
Name4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
ChEMBLCHEMBL1360596
DrugBank
ZINCZINC000002878858
PDB chain4duh 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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PDB4duh Structure-based discovery of substituted 4,5'-bithiazoles as novel DNA gyrase inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N46 E50 D73 R76 I78 P79 G101 K103 R136 V167
Binding residue
(residue number reindexed from 1)		N32 E36 D59 R62 I64 P65 G87 K89 R114 V145
Annotation score1
Binding affinityMOAD: Kd=6.6uM
PDBbind-CN: -logKd/Ki=5.18,Kd=6.6uM
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:4duh, PDBe:4duh, PDBj:4duh
PDBsum4duh
PubMed22731783
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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