Structure of PDB 6qw9 Chain A Binding Site BS02

Receptor Information
>6qw9 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
AVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPG
DARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAV
PADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSE
AVIAAAARLALEGLGVNG
Ligand information
Ligand IDJJT
InChIInChI=1S/C12H20N4O3/c13-8-1-2-10(16(7-8)12(18)19)11(17)15-9-3-5-14-6-4-9/h9-10,13-14H,1-7H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyANYQJLWLEZXFBO-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC(=N)CN([C@@H]1C(=O)NC2CCNCC2)C(=O)O
CACTVS 3.385OC(=O)N1CC(=N)CC[CH]1C(=O)NC2CCNCC2
CACTVS 3.385OC(=O)N1CC(=N)CC[C@H]1C(=O)NC2CCNCC2
OpenEye OEToolkits 2.0.7C1CC(=N)CN(C1C(=O)NC2CCNCC2)C(=O)O
FormulaC12 H20 N4 O3
Name(2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6qw9 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qw9 Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		S70 W105 S130 T237
Binding residue
(residue number reindexed from 1)		S45 W80 S105 T212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 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:6qw9, PDBe:6qw9, PDBj:6qw9
PDBsum6qw9
PubMed31383664
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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