Structure of PDB 5waf Chain B Binding Site BS01

Receptor Information
>5waf Chain B (length=358) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPKDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDK
KAVNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPI
DQVNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYS
NPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAF
GYNQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRA
INETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAI
SKEPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAY
VVLNAIKK
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 B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S63 Q119 Y149 V211 N212 T312 G313 S314 T315 S316 R339
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S63 K66 Y149 E271 K311 S314
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
View graph for
Cellular Component
External links
PDB RCSB:5waf, PDBe:5waf, PDBj:5waf
PDBsum5waf
PubMed29144724
UniProtQ6DRA1

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