Structure of PDB 3s22 Chain A Binding Site BS01

Receptor Information
>3s22 Chain A (length=361) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGR
RVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFD
GISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYS
NPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQ
GYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQA
LDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARL
PAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVK
IAYAILSGLEQ
Ligand information
Ligand ID3S2
InChIInChI=1S/C11H22N4O5S/c1-12-5-2-3-6-13-11(17)15-7-4-9(10(15)8-16)14-21(18,19)20/h8-10,12,14H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t9-,10-/m1/s1
InChIKeyKICDPLXBZKSLNF-NXEZZACHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(=O)O
CACTVS 3.370CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)=O)[C@H]1C=O
OpenEye OEToolkits 1.7.2CNCCCCNC(=O)N1CCC(C1C=O)NS(=O)(=O)O
CACTVS 3.370CNCCCCNC(=O)N1CC[CH](N[S](O)(=O)=O)[CH]1C=O
ACDLabs 12.01O=C(NCCCCNC)N1C(C=O)C(NS(=O)(=O)O)CC1
FormulaC11 H22 N4 O5 S
Name[(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid
ChEMBL
DrugBank
ZINCZINC000066167056
PDB chain3s22 Chain A Residue 1 [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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PDB3s22 Side chain SAR of bicyclic Beta-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712
Resolution1.65 Å
Binding residue
(original residue number in PDB)		S90 Q146 Y177 N179 Y249 T343 G344 S345
Binding residue
(residue number reindexed from 1)		S62 Q118 Y149 N151 Y221 T315 G316 S317
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.46,IC50=3.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) S90 K93 Y177 E299 K342 S345
Catalytic site (residue number reindexed from 1) S62 K65 Y149 E271 K314 S317
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:3s22, PDBe:3s22, PDBj:3s22
PDBsum3s22
PubMed21676616
UniProtP24735|AMPC_PSEAE Beta-lactamase (Gene Name=ampC)

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