Structure of PDB 8tmr Chain A Binding Site BS01

Receptor Information
>8tmr 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]
NLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLA
AAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAV
QYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDA
RDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPA
DWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKKDDKHSEA
VIAAAARLALEGL
Ligand information
Ligand IDNXL
InChIInChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1
InChIKeyWJDGWXPPFHLLNL-RITPCOANSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O
OpenEye OEToolkits 1.7.6C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385NC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 1.7.6C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
FormulaC7 H13 N3 O6 S
Name(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide;
avibactam, bound form;
NXL104, bound form
ChEMBL
DrugBank
ZINCZINC000098209247
PDB chain8tmr Chain A Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tmr Klebsiella pneumoniae carbapenemase variant 44 (KPC-44) acquires ceftazidime-avibactam resistance by altering the conformation of active site loops.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 N132 N170 T216 T235 T237
Binding residue
(residue number reindexed from 1)		S43 W78 S103 N105 N143 T189 T208 T210
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:8tmr, PDBe:8tmr, PDBj:8tmr
PDBsum8tmr
PubMed38000656
UniProtA0A4Y5JTU1

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