Structure of PDB 6c3u Chain B Binding Site BS01

Receptor Information
>6c3u Chain B (length=138) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSGLNHLTLAVSQLAPSVAFYQQLLGMTLHARWDSGAYLSCGDLWLCLS
LDPQRRVTPPEESDYTHYAFSISEADFASFAARLEAAGVAVWKLNRSEGA
SHYFLDPDGHKLELHVGSLAQRLAACREQPYKGMVFFE
Ligand information
Ligand IDNY2
InChIInChI=1S/C9H5BrN6O3/c10-6-8-11-1-4(3-15(8)14-9(6)17)7-5(16(18)19)2-12-13-7/h1-3H,(H,12,13)(H,14,17)
InChIKeyGPUSMPJXAIFKFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=[N+](c1c(nnc1)C2=CN3C(N=C2)=C(Br)C(=O)N3)[O-]
CACTVS 3.385[O-][N+](=O)c1c[nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br
OpenEye OEToolkits 2.0.6c1c(c(n[nH]1)C2=CN3C(=C(C(=O)N3)Br)N=C2)[N+](=O)[O-]
FormulaC9 H5 Br N6 O3
Name3-bromo-6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000004343613
PDB chain6c3u Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6c3u Small-Molecule Inhibitor of FosA Expands Fosfomycin Activity to Multidrug-Resistant Gram-Negative Pathogens.
Resolution1.85 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=5.40,Kd=4.0uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6c3u, PDBe:6c3u, PDBj:6c3u
PDBsum6c3u
PubMed30642934
UniProtA0A0H3GM04

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