Structure of PDB 5waf Chain A Binding Site BS01

Receptor Information
>5waf Chain A (length=353) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVN
SNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVN
LLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNPSI
GLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQ
ENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAINET
HQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKEP
SVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVVLN
AIK
Ligand information
Ligand IDA0Y
InChIInChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18)
InChIKeyXBAWENGVMJDDFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)(O)OP(=O)(O)O
CACTVS 3.385OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O
FormulaC9 H10 B F3 N5 O7 P S
Namephosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
ChEMBL
DrugBank
ZINC
PDB chain5waf 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

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PDB5waf Structure-Based Analysis of Boronic Acids as Inhibitors of Acinetobacter-Derived Cephalosporinase-7, a Unique Class C beta-Lactamase.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		S64 Q120 Y150 V212 N213 T313 G314 S315 T316 S317 R340
Binding residue
(residue number reindexed from 1)		S59 Q115 Y145 V207 N208 T308 G309 S310 T311 S312 R335
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.35,Ki=0.45nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S59 K62 Y145 E267 K307 S310
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5waf, PDBe:5waf, PDBj:5waf
PDBsum5waf
PubMed29144724
UniProtQ6DRA1

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