Structure of PDB 6c3u Chain C Binding Site BS02

Receptor Information
>6c3u Chain C (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 D Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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
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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