Structure of PDB 4mot Chain A Binding Site BS01

Receptor Information
>4mot Chain A (length=193) Species: 171101 (Streptococcus pneumoniae R6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDV
TINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHAVGSSVVNALSSW
LEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIF
STTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYEN
Ligand information
Ligand ID2B7
InChIInChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)
InChIKeyHDSYKPYXRVXIRI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c3cccnc3
OpenEye OEToolkits 1.7.6CC(C)CCN1c2c(nc(s2)NC(=O)NCC=C)C=C(C1=O)c3cccnc3
CACTVS 3.385CC(C)CCN1C(=O)C(=Cc2nc(NC(=O)NCC=C)sc12)c3cccnc3
FormulaC20 H23 N5 O2 S
Name1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
ChEMBLCHEMBL3114220
DrugBank
ZINCZINC000095921006
PDB chain4mot 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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PDB4mot Thiazolopyridone ureas as DNA gyrase B inhibitors: Optimization of antitubercular activity and efficacy.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I48 N51 A52 E55 V76 D78 R81 G82 M83 P84 I98 R140 T172
Binding residue
(residue number reindexed from 1)		I32 N35 A36 E39 V60 D62 R65 G66 M67 P68 I82 R107 T139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,IC50=50nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4mot, PDBe:4mot, PDBj:4mot
PDBsum4mot
PubMed24405701
UniProtQ8DQB5

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