Structure of PDB 6jn5 Chain A Binding Site BS01

Receptor Information
>6jn5 Chain A (length=263) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFL
AAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAA
VQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGD
ARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVP
ADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEA
VIAAAARLALEGL
Ligand information
Ligand IDBXU
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-GMSGAONNSA-N
SMILES
SoftwareSMILES
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[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1
CACTVS 3.385C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
FormulaC11 H15 B F N O3 S
Name[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
ChEMBLCHEMBL4545947
DrugBank
ZINC
PDB chain6jn5 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

[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]
PDB6jn5 Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 E166 L167 N170 T237
Binding residue
(residue number reindexed from 1)		S44 W79 S104 E140 L141 N144 T211
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.15,Ki=7.08uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S44 K47 S104 E140 K208 T211
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:6jn5, PDBe:6jn5, PDBj:6jn5
PDBsum6jn5
PubMed31269398
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

[Back to BioLiP]