Structure of PDB 7p2x Chain A Binding Site BS01

Receptor Information
>7p2x 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]
SSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCK
EIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGVGVSVV
NALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSL
ETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHY
Ligand information
Ligand ID4Q6
InChIInChI=1S/C20H13Br2N3O3S/c21-13-9-14(23-17(13)22)18(26)24-20-25(10-11-4-2-1-3-5-11)15-7-6-12(19(27)28)8-16(15)29-20/h1-9,23H,10H2,(H,27,28)/b24-20-
InChIKeyBDKGNCMGGSFVCT-GFMRDNFCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2c3ccc(cc3SC2=NC(=O)c4cc(c([nH]4)Br)Br)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN\2c3ccc(cc3S/C2=N\C(=O)c4cc(c([nH]4)Br)Br)C(=O)O
CACTVS 3.385OC(=O)c1ccc2N(Cc3ccccc3)C(Sc2c1)=NC(=O)c4[nH]c(Br)c(Br)c4
FormulaC20 H13 Br2 N3 O3 S
Name(2Z)-2-[[4,5-bis(bromanyl)-1H-pyrrol-2-yl]carbonylimino]-3-(phenylmethyl)-1,3-benzothiazole-6-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7p2x 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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PDB7p2x E.coli GyrB24 with inhibitor KOB20 (EBL2583)
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N46 E50 D73 R76 G77 I78 P79 I94 V120 R136 T165
Binding residue
(residue number reindexed from 1)		N39 E43 D66 R69 G70 I71 P72 I87 V97 R113 T142
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:7p2x, PDBe:7p2x, PDBj:7p2x
PDBsum7p2x
PubMed
UniProtP0AES6|GYRB_ECOLI DNA gyrase subunit B (Gene Name=gyrB)

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