Structure of PDB 5qb3 Chain A Binding Site BS01

Receptor Information
>5qb3 Chain A (length=241) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKI
PNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQ
EFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLR
KLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVG
WVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDAVM
InChIInChI=1S/C24H18N2O3/c1-15(27)26-22-6-2-4-17(13-22)19-10-20(12-21(11-19)24(28)29)18-8-7-16-5-3-9-25-23(16)14-18/h2-14H,1H3,(H,26,27)(H,28,29)
InChIKeyHFHBEVQSZIRVAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4c3)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)Nc1cccc(c1)c2cc(cc(c2)C(=O)O)c3ccc4cccnc4c3
FormulaC24 H18 N2 O3
Name3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain5qb3 Chain A Residue 301 [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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PDB5qb3 A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S70 V120 L158 T209 Y211 R214 S244 L247 R250
Binding residue
(residue number reindexed from 1)		S46 V96 L134 T185 Y187 R190 S220 L223 R226
Annotation score1
Binding affinityMOAD: Kd=49uM
PDBbind-CN: -logKd/Ki=4.31,Kd=49uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S46 K49 S94 Y99 W133 Y187
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
View graph for
Biological Process
External links
PDB RCSB:5qb3, PDBe:5qb3, PDBj:5qb3
PDBsum5qb3
PubMed29348071
UniProtQ6XEC0

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