Structure of PDB 8fqu Chain B Binding Site BS01

Receptor Information
>8fqu Chain B (length=359) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPKDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDK
KAVNSSTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPI
DQVNLLQLATYTSGNLALQFPDEVKTDQQVLTFFKDWKPKNSIGEYRQYS
NPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAF
GYNQENQPIRVNRGPLDAAPAYDVKSTLPDMLSFIHANLNPQKYPADIQR
AINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTA
ISKEPSVKMYHKTGSTNGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAA
YAVLNAIKK
Ligand information
Ligand IDYDB
InChIInChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1
InChIKeyJADCONPWNUDUNV-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B(O)O)nn1
OpenEye OEToolkits 2.0.7B(C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O
OpenEye OEToolkits 2.0.7B([C@H](Cn1cc(nn1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)O
ACDLabs 12.01O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)B(O)O
CACTVS 3.385Nc1sc(SCC(=O)N[CH](Cn2cc(nn2)C(O)=O)B(O)O)nn1
FormulaC9 H12 B N7 O5 S2
Name1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8fqu 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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PDB8fqu Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		S64 Y150 V212 Y223 G315 S316 T317 N318 R341
Binding residue
(residue number reindexed from 1)		S63 Y149 V211 Y222 G314 S315 T316 N317 R340
Annotation score1
Enzymatic activity
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:8fqu, PDBe:8fqu, PDBj:8fqu
PDBsum8fqu
PubMed37358467
UniProtA7Y407

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