Structure of PDB 6jn3 Chain D Binding Site BS02

Receptor Information
>6jn3 Chain D (length=259) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAV
LARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYS
DNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDT
SSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWA
VGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAA
AARLALEGL
Ligand information
Ligand IDBX6
InChIInChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyFYDJFEUAPCQUQY-KOLCDFICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B([C@H](Cc1ccccc1)NC(=O)[C@H](C)CS)(O)O
CACTVS 3.385C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O
OpenEye OEToolkits 2.0.6B(C(Cc1ccccc1)NC(=O)C(C)CS)(O)O
CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O
FormulaC12 H18 B N O3 S
Name[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
ChEMBLCHEMBL4454286
DrugBank
ZINC
PDB chain6jn3 Chain D Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jn3 Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases.
Resolution2.216 Å
Binding residue
(original residue number in PDB)		C69 S70 W105 N132 E166 N170 T237
Binding residue
(residue number reindexed from 1)		C39 S40 W75 N102 E136 N140 T207
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S40 K43 S100 E136 K204 T207
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:6jn3, PDBe:6jn3, PDBj:6jn3
PDBsum6jn3
PubMed31269398
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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