Structure of PDB 4x68 Chain A Binding Site BS01

Receptor Information
>4x68 Chain A (length=357) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRV
TPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGI
SLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNP
SIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGY
GKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALD
ATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPA
PQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIA
YAILSGL
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 chain4x68 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x68 OP0595, a new diazabicyclooctane: mode of action as a serine beta-lactamase inhibitor, antibiotic and beta-lactam 'enhancer'
Resolution1.68 Å
Binding residue
(original residue number in PDB)		S90 Q146 Y177 Y249 T343 G344 S345
Binding residue
(residue number reindexed from 1)		S60 Q116 Y147 Y219 T313 G314 S315
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.57,IC50=271nM
Enzymatic activity
Catalytic site (original residue number in PDB) S90 K93 Y177 E299 K342 S345
Catalytic site (residue number reindexed from 1) S60 K63 Y147 E269 K312 S315
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:4x68, PDBe:4x68, PDBj:4x68
PDBsum4x68
PubMed26089439
UniProtP24735|AMPC_PSEAE Beta-lactamase (Gene Name=ampC)

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