Structure of PDB 6z23 Chain A Binding Site BS01

Receptor Information
>6z23 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 IDCEF
InChIInChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
InChIKeyNRYMPLKBKFIWQC-YVCCLBOHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
OpenEye OEToolkits 1.7.6CO/N=C(/c1csc(n1)N)\C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
OpenEye OEToolkits 1.7.6CON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
CACTVS 3.385CON=C(C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
FormulaC14 H15 N5 O5 S2
NameCEFOTAXIME, C3' cleaved, open, bound form
ChEMBL
DrugBankDB08375
ZINCZINC000015605562
PDB chain6z23 Chain A Residue 308 [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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PDB6z23 Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 N132 N170 T235 T237 G239
Binding residue
(residue number reindexed from 1)		S45 W80 S105 N107 N145 T210 T212 G214
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 Q166 K234 T237
Catalytic site (residue number reindexed from 1) S45 K48 S105 Q141 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:6z23, PDBe:6z23, PDBj:6z23
PDBsum6z23
PubMed33257320
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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