Structure of PDB 8fqm Chain C Binding Site BS01

Receptor Information
>8fqm Chain C (length=357) 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
VVLNAIK
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 chain8fqm Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fqm Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter -Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		S64 Y150 V212 N213 Y222 G314 S315 T316 S317 R340 N343
Binding residue
(residue number reindexed from 1)		S63 Y149 V211 N212 Y221 G313 S314 T315 S316 R339 N342
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:8fqm, PDBe:8fqm, PDBj:8fqm
PDBsum8fqm
PubMed37358467
UniProtQ6DRA1

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