Structure of PDB 6jn4 Chain B Binding Site BS01

Receptor Information
>6jn4 Chain B (length=262) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLA
AAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAV
QYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDA
RDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPA
DWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAV
IAAAARLALEGL
Ligand information
Ligand IDBX9
InChIInChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1
InChIKeyCDDJMEDWZMPIRW-XCBNKYQSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1
OpenEye OEToolkits 2.0.6B(C(c1ccc(cc1)F)NC(=O)C(C)CS)(O)O
OpenEye OEToolkits 2.0.6B([C@H](c1ccc(cc1)F)NC(=O)[C@H](C)CS)(O)O
CACTVS 3.385C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
FormulaC11 H15 B F N O3 S
Name[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
ChEMBLCHEMBL4453017
DrugBank
ZINC
PDB chain6jn4 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6jn4 Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C69 S70 K73 W105 S130 N132 E166 N170 T237
Binding residue
(residue number reindexed from 1)		C42 S43 K46 W78 S103 N105 E139 N143 T210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S43 K46 S103 E139 K207 T210
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:6jn4, PDBe:6jn4, PDBj:6jn4
PDBsum6jn4
PubMed31269398
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

[Back to BioLiP]