Structure of PDB 6j8q Chain A Binding Site BS01

Receptor Information
>6j8q Chain A (length=264) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGF
LAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAA
AVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPG
DARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAV
PADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSE
AVIAAAARLALEGL
Ligand information
Ligand IDBHU
InChIInChI=1S/C5H12BNO3S/c1-4(2-11)5(8)7-3-6(9)10/h4,9-11H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
InChIKeyHXSZVYICUWXMQS-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(CNC(=O)C(C)CS)(O)O
CACTVS 3.385C[C@H](CS)C(=O)NCB(O)O
OpenEye OEToolkits 2.0.6B(CNC(=O)[C@H](C)CS)(O)O
CACTVS 3.385C[CH](CS)C(=O)NCB(O)O
FormulaC5 H12 B N O3 S
Name[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid;
(S)-((3-mercapto-2-methylpropanamido)methyl)boronic acid
ChEMBLCHEMBL4450628
DrugBank
ZINC
PDB chain6j8q 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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PDB6j8q Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
Resolution1.787 Å
Binding residue
(original residue number in PDB)		C69 S70 N132 E166 N170 T237
Binding residue
(residue number reindexed from 1)		C44 S45 N107 E141 N145 T212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.57,Ki=2.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 T212
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6j8q, PDBe:6j8q, PDBj:6j8q
PDBsum6j8q
PubMed31269398
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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