Structure of PDB 6tzf Chain A Binding Site BS01

Receptor Information
>6tzf Chain A (length=358) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTPKDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQD
KKAVNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTP
IDQVNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQY
SNPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYA
FGYNQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQR
AINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTA
ISKEPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAA
YVVLNAIK
Ligand information
Ligand IDKAS
InChIInChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20)
InChIKeyHJSPORKXLABRNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O
OpenEye OEToolkits 2.0.7B(Cn1cc(nn1)c2cccc(c2)C(=O)O)(O)OP(=O)(O)O
CACTVS 3.385OB(Cn1cc(nn1)c2cccc(c2)C(O)=O)O[P](O)(O)=O
FormulaC10 H11 B N3 O7 P
Name3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6tzf 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tzf 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		S64 Y150 T313 G314 S315 S317 R340
Binding residue
(residue number reindexed from 1)		S64 Y150 T313 G314 S315 S317 R340
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S64 K67 Y150 E272 K312 S315
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6tzf, PDBe:6tzf, PDBj:6tzf
PDBsum6tzf
PubMed32502340
UniProtQ6DRA1

[Back to BioLiP]