Structure of PDB 8pec Chain C Binding Site BS01

Receptor Information
>8pec Chain C (length=227) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQENKSWNVHFTEHKSQGVVVLWNENEQQGFTNNLKRANQAFLPASTLK
IPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVY
QEFARQIGEARMSKMLHAFDYGNIRISATEQISFLRKLYHNKLHVSERSQ
RIVKQAMLTEANGDYIIRAKTGYAARIEPKIGWWVGWVELDDNVWFFAMN
MDMPTSDGLGLRQAITKEVLKQEKIIP
Ligand information
Ligand IDCTJ
InChIInChI=1S/C22H24N6O7S2/c1-22(2,20(33)34)35-27-16(14-11-37-21(23)25-14)17(30)24-13(9-29)18-26-15(19(31)32)12(10-36-18)8-28-6-4-3-5-7-28/h3-7,9,11,13,18,26H,8,10H2,1-2H3,(H4-,23,24,25,30,31,32,33,34)/p+1/b27-16-/t13-,18-/m1/s1
InChIKeyBJJNSFSVDFPVPL-QNLDICNMSA-O
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
OpenEye OEToolkits 1.7.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O
CACTVS 3.370CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)c3csc(N)n3)C(O)=O
ACDLabs 12.01O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NC(C=O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3)(C)C
FormulaC22 H25 N6 O7 S2
Name1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxoethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
ChEMBL
DrugBank
ZINCZINC000103537446
PDB chain8pec Chain C 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]
PDB8pec Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		A69 S70 S118 T209 Y211 A212 A213 R250
Binding residue
(residue number reindexed from 1)		A46 S47 S95 T171 Y173 A174 A175 R212
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8pec, PDBe:8pec, PDBj:8pec
PDBsum8pec
PubMed38828429
UniProtQ6XEC0

[Back to BioLiP]