Structure of PDB 5fas Chain A Binding Site BS01

Receptor Information
>5fas 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 ID5VR
InChIInChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
InChIKeyXVXACCGCTLPGSZ-SFYZADRCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 2.0.4CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O
OpenEye OEToolkits 2.0.4CC(=O)NNC(=O)C1CCC(CN1C=O)NOS(=O)(=O)O
CACTVS 3.385CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
FormulaC9 H16 N4 O7 S
Name[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
ChEMBL
DrugBank
ZINCZINC000263621240
PDB chain5fas 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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PDB5fas Structural and Kinetic Characterization of Diazabicyclooctanes as Dual Inhibitors of Both Serine-beta-Lactamases and Penicillin-Binding Proteins.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		S70 W105 S118 V120 T209 G210 Y211 T213 R214 R250
Binding residue
(residue number reindexed from 1)		S47 W82 S95 V97 T186 G187 Y188 T190 R191 R227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.47,Kd=0.034uM
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:5fas, PDBe:5fas, PDBj:5fas
PDBsum5fas
PubMed26731698
UniProtQ6XEC0

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