Structure of PDB 5qas Chain D Binding Site BS01

Receptor Information
>5qas Chain D (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 IDCVF
InChIInChI=1S/C17H17NO3/c1-12(19)18-10-9-13-5-7-14(8-6-13)15-3-2-4-16(11-15)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyOGVOCGQIMXHGHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(=O)O
FormulaC17 H17 N O3
Name3-[4-(2-acetamidoethyl)phenyl]benzoic acid
ChEMBLCHEMBL4176770
DrugBank
ZINC
PDB chain5qas Chain D 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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PDB5qas A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S70 D101 I102 S118 T209 G210 Y211 R250
Binding residue
(residue number reindexed from 1)		S47 D78 I79 S95 T186 G187 Y188 R227
Annotation score1
Binding affinityMOAD: Kd=190uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S118 Y123 W157 Y211
Catalytic site (residue number reindexed from 1) S47 K50 S95 Y100 W134 Y188
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:5qas, PDBe:5qas, PDBj:5qas
PDBsum5qas
PubMed29348071
UniProtQ6XEC0

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