Structure of PDB 7aux Chain A Binding Site BS01

Receptor Information
>7aux Chain A (length=242) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFL
RKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWV
GWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDLKW
InChIInChI=1S/C22H17N3O4/c1-2-12-3-5-14(6-4-12)19-18-16(22(28)29)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)21(26)27/h3-11H,2H2,1H3,(H,26,27)(H,28,29)(H,23,24,25)
InChIKeyAJRMTRZJIPBKHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)c2c3c(cc(nc3n[nH]2)c4ccc(cc4)C(=O)O)C(=O)O
FormulaC22 H17 N3 O4
Name6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000020492357
PDB chain7aux Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7aux Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		S118 T209 G210 Y211 R214 R250
Binding residue
(residue number reindexed from 1)		S95 T186 G187 Y188 R191 R227
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7aux, PDBe:7aux, PDBj:7aux
PDBsum7aux
PubMed34202402
UniProtQ6XEC0

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