Structure of PDB 5qan Chain B Binding Site BS01

Receptor Information
>5qan Chain B (length=243) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTF
KIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPV
YQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISF
LRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWW
VGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDM8Q
InChIInChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeySPDMRDWNPIVNCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O
CACTVS 3.385C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O
FormulaC15 H15 N O4 S
Name3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid
ChEMBLCHEMBL4159330
DrugBank
ZINC
PDB chain5qan Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qan A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S70 W105 S118 V120 T213 R214
Binding residue
(residue number reindexed from 1)		S48 W83 S96 V98 T191 R192
Annotation score1
Binding affinityMOAD: Kd=110uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S48 K51 S96 Y101 W135 Y189
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:5qan, PDBe:5qan, PDBj:5qan
PDBsum5qan
PubMed29348071
UniProtQ6XEC0

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