Structure of PDB 4hyp Chain C Binding Site BS01

Receptor Information
>4hyp Chain C (length=194) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIH
ADNSVSVQDDGRGIPTGIVSAAEVIMTVLHAGGKFKVSGGLHGVGVSVVN
ALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLE
TFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHY
Ligand information
Ligand ID1A1
InChIInChI=1S/C17H13N7OS/c25-14(10-3-4-10)22-17-21-13(24-7-6-19-9-24)12-16(23-17)26-15(20-12)11-2-1-5-18-8-11/h1-2,5-10H,3-4H2,(H,21,22,23,25)
InChIKeyGEKYZKWDAFEGJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5CC5
OpenEye OEToolkits 1.7.6c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5
ACDLabs 12.01O=C(Nc1nc(c2nc(sc2n1)c3cccnc3)n4ccnc4)C5CC5
FormulaC17 H13 N7 O S
NameN-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
ChEMBL
DrugBank
ZINCZINC000095920782
PDB chain4hyp Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hyp Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V43 N46 A47 E50 V71 D73 R76 G77 I78 P79 I94 F104 R140 T169
Binding residue
(residue number reindexed from 1)		V29 N32 A33 E36 V57 D59 R62 G63 I64 P65 I75 F85 R112 T141
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:4hyp, PDBe:4hyp, PDBj:4hyp
PDBsum4hyp
PubMed23352267
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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