Structure of PDB 6tzi Chain D Binding Site BS01

Receptor Information
>6tzi Chain D (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 IDP1K
InChIInChI=1S/C6H11BF3N4O7PS/c8-6(9,10)3-23(19,20)11-1-5-2-14(13-12-5)4-7(15)21-22(16,17)18/h2,11,15H,1,3-4H2,(H2,16,17,18)
InChIKeyVRNTWRQJSAWSEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OB(Cn1cc(CN[S](=O)(=O)CC(F)(F)F)nn1)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7B(Cn1cc(nn1)CNS(=O)(=O)CC(F)(F)F)(O)OP(=O)(O)O
FormulaC6 H11 B F3 N4 O7 P S
Namephosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid
ChEMBL
DrugBank
ZINC
PDB chain6tzi Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tzi 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase.
Resolution1.744 Å
Binding residue
(original residue number in PDB)		S64 Q120 Y150 T313 S315 T316 S317 R340
Binding residue
(residue number reindexed from 1)		S63 Q119 Y149 T312 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
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Cellular Component
External links
PDB RCSB:6tzi, PDBe:6tzi, PDBj:6tzi
PDBsum6tzi
PubMed32502340
UniProtQ6DRA1

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