Structure of PDB 5wae Chain A Binding Site BS01

Receptor Information
>5wae Chain A (length=355) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKA
VNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQ
VNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNP
SIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGY
NQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAIN
ETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISK
EPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVV
LNAIK
Ligand information
Ligand IDA1J
InChIInChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17)
InChIKeySEUMVDPBYULKQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(CNS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O
CACTVS 3.385OB(CN[S](=O)(=O)Cc1cccc(c1)C(O)=O)O[P](O)(O)=O
ACDLabs 12.01c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O
FormulaC9 H13 B N O9 P S
Name3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain5wae Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5wae Structure-Based Analysis of Boronic Acids as Inhibitors of Acinetobacter-Derived Cephalosporinase-7, a Unique Class C beta-Lactamase.
Resolution1.804 Å
Binding residue
(original residue number in PDB)		S64 Y150 V212 Y222 T313 G314 S315 S317
Binding residue
(residue number reindexed from 1)		S61 Y147 V209 Y219 T310 G311 S312 S314
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,Ki=160nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S61 K64 Y147 E269 K309 S312
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5wae, PDBe:5wae, PDBj:5wae
PDBsum5wae
PubMed29144724
UniProtQ6DRA1

[Back to BioLiP]