Structure of PDB 5wew Chain C Binding Site BS03

Receptor Information
>5wew Chain C (length=138) Species: 1420013 (Klebsiella pneumoniae 30684/NJST258_2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSGLNHLTLAVSQLAPSVAFYQQLLGMTLHARWDSGAYLSCGDLWLCLS
LDPQRRVTPPEESDYTHYAFSISEADFASFAARLEAAGVAVWKLNRSEGA
SHYFLDPDGHKLELHVGSLAQRLAACREQPYKGMVFFE
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 chain5wew 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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PDB5wew Small-Molecule Inhibitor of FosA Expands Fosfomycin Activity to Multidrug-Resistant Gram-Negative Pathogens.
Resolution3.178 Å
Binding residue
(original residue number in PDB)		H7 T9 W34 Y39 C48
Binding residue
(residue number reindexed from 1)		H7 T9 W34 Y39 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:5wew, PDBe:5wew, PDBj:5wew
PDBsum5wew
PubMed30642934
UniProtW8UNW6

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