Structure of PDB 6t5y Chain A Binding Site BS01

Receptor Information
>6t5y Chain A (length=358) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand IDC8V
InChIInChI=1S/C13H23N5O7S/c19-8-18-7-10(17-25-26(22,23)24)3-4-11(18)13(21)16-15-12(20)9-2-1-5-14-6-9/h8-11,14,17H,1-7H2,(H,15,20)(H,16,21)(H,22,23,24)/t9-,10-,11+/m1/s1
InChIKeyKMYLRFCWFBWPGR-MXWKQRLJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCCNC2
OpenEye OEToolkits 2.0.6C1CC(CNC1)C(=O)NNC(=O)C2CCC(CN2C=O)NOS(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCCNC2
ACDLabs 12.01O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCCC2)=O)(O)=O
OpenEye OEToolkits 2.0.6C1C[C@H](CNC1)C(=O)NNC(=O)[C@@H]2CC[C@H](CN2C=O)NOS(=O)(=O)O
FormulaC13 H23 N5 O7 S
Name(2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide;
OPEN FORM - Zidebactam
ChEMBL
DrugBank
ZINC
PDB chain6t5y Chain A Residue 602 [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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PDB6t5y Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		S64 Q120 Y150 Y221 T316 G317 A318
Binding residue
(residue number reindexed from 1)		S61 Q117 Y147 Y218 T313 G314 A315
Annotation score1
Binding affinityMOAD: ic50=7.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K315 A318
Catalytic site (residue number reindexed from 1) S61 K64 Y147 E269 K312 A315
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:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6t5y, PDBe:6t5y, PDBj:6t5y
PDBsum6t5y
PubMed33199391
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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