Structure of PDB 5wep Chain A Binding Site BS01

Receptor Information
>5wep Chain A (length=138) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLQGLNHLTLAVSDLASSLAFYQQLPGMRLHASWDSGAYLSCGALWLCLS
LDEQRRKTPPQESDYTHYAFSVAEEEFAGVVALLAQAGAEVWKDNRSEGA
SYYFLDPDGHKLELHVGNLAQRLAACRERPYKGMVFFD
Ligand information
Ligand IDA81
InChIInChI=1S/C15H7Br2N9O4/c16-7-12-18-1-5(3-24(12)22-14(7)27)9-11(26(29)30)10(21-20-9)6-2-19-13-8(17)15(28)23-25(13)4-6/h1-4H,(H,20,21)(H,22,27)(H,23,28)
InChIKeyZXUYYFPIPVTPJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C4=CN5C(=C(C(=O)N5)Br)N=C4)[N+](=O)[O-]
ACDLabs 12.01C2=NC1=C(C(NN1C=C2c5c([N+]([O-])=O)c(C=3C=NC=4N(C=3)NC(C=4Br)=O)nn5)=O)Br
CACTVS 3.385[O-][N+](=O)c1c([nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br)C4=CN5NC(=O)C(=C5N=C4)Br
FormulaC15 H7 Br2 N9 O4
Name6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one)
ChEMBL
DrugBank
ZINCZINC000003178361
PDB chain5wep Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wep Small-Molecule Inhibitor of FosA Expands Fosfomycin Activity to Multidrug-Resistant Gram-Negative Pathogens.
Resolution3.502 Å
Binding residue
(original residue number in PDB)		H7 T9 W34 Y39 W46 C48
Binding residue
(residue number reindexed from 1)		H7 T9 W34 Y39 W46 C48
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.36,Kd=440nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5wep, PDBe:5wep, PDBj:5wep
PDBsum5wep
PubMed30642934
UniProtD7UQM0

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