Structure of PDB 4x69 Chain A Binding Site BS01

Receptor Information
>4x69 Chain A (length=261) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAA
AAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAAL
QYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDP
RDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPK
SWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDIL
AAAAKIVTHGF
Ligand information
Ligand IDOP0
InChIInChI=1S/C9H18N4O7S/c10-3-4-19-12-9(15)8-2-1-7(5-13(8)6-14)11-20-21(16,17)18/h6-8,11H,1-5,10H2,(H,12,15)(H,16,17,18)/t7-,8+/m1/s1
InChIKeyYTAWXXHGLPATIN-SFYZADRCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=CN1C(C(=O)NOCCN)CCC(NOS(=O)(=O)O)C1
OpenEye OEToolkits 1.9.2C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN
OpenEye OEToolkits 1.9.2C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOCCN
CACTVS 3.385NCCONC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
CACTVS 3.385NCCONC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
FormulaC9 H18 N4 O7 S
Name(2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000263621307
PDB chain4x69 Chain A Residue 301 [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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PDB4x69 OP0595, a new diazabicyclooctane: mode of action as a serine beta-lactamase inhibitor, antibiotic and beta-lactam 'enhancer'
Resolution1.42 Å
Binding residue
(original residue number in PDB)		S70 N104 S130 N132 N170 T235 G236 S237
Binding residue
(residue number reindexed from 1)		S43 N77 S103 N105 N143 T208 G209 S210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S43 K46 S103 E139 K207 S210
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:4x69, PDBe:4x69, PDBj:4x69
PDBsum4x69
PubMed26089439
UniProtQ47066|BLT1_ECOLX Beta-lactamase Toho-1 (Gene Name=bla)

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