Structure of PDB 8akj Chain A Binding Site BS01

Receptor Information
>8akj Chain A (length=268) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGF
LAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAA
AVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWQLELNSAIPG
DARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAV
PADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSE
AVIAAAARLALEGLGVNG
Ligand information
Ligand IDCEO
InChIInChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13-/m1/s1
InChIKeyFYGLCWWPHIWVKN-ZWNOBZJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2
CACTVS 3.341OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2sccc2)C=O
CACTVS 3.341OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O
OpenEye OEToolkits 1.5.0C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2
ACDLabs 10.04O=CC(NC(=O)Cc1sccc1)C2N=C(\C(=C)CS2)C(=O)O
FormulaC14 H14 N2 O4 S2
Name5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
HYDROLYZED CEPHALOTHIN
ChEMBL
DrugBank
ZINCZINC000024635612
PDB chain8akj Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8akj Tautomer-Specific Deacylation and Omega-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 beta-Lactamase.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 N132 N170 T235 T237 C238
Binding residue
(residue number reindexed from 1)		S45 W80 S105 N107 N145 T210 T212 C213
Annotation score1
Enzymatic activity
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:8akj, PDBe:8akj, PDBj:8akj
PDBsum8akj
PubMed36972204
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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