Structure of PDB 6tzj Chain A Binding Site BS01

Receptor Information
>6tzj Chain A (length=355) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKA
VNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQ
VNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNP
SIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGY
NQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAIN
ETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISK
EPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVV
LNAIK
Ligand information
Ligand IDPKV
InChIInChI=1S/C11H16BN4O7PS/c1-9-2-4-11(5-3-9)25(21,22)13-6-10-7-16(15-14-10)8-12(17)23-24(18,19)20/h2-5,7,13,17H,6,8H2,1H3,(H2,18,19,20)
InChIKeyYPLPGLUGELKLDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(Cn1cc(nn1)CNS(=O)(=O)c2ccc(cc2)C)(O)OP(=O)(O)O
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)NCc2cn(CB(O)O[P](O)(O)=O)nn2
FormulaC11 H16 B N4 O7 P S
Name[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
ChEMBL
DrugBank
ZINC
PDB chain6tzj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tzj 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S64 K67 Q120 Y150 T313 S315 T316 S317 R340
Binding residue
(residue number reindexed from 1)		S61 K64 Q117 Y147 T310 S312 T313 S314 R337
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S61 K64 Y147 E269 K309 S312
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:6tzj, PDBe:6tzj, PDBj:6tzj
PDBsum6tzj
PubMed32502340
UniProtQ6DRA1

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