Structure of PDB 8cuq Chain A Binding Site BS01

Receptor Information
>8cuq Chain A (length=357) 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
GYNQENQPIRVNRGPLDAAPAYGVKSTLPDMLSFIHANLNPQKYPADIQR
AINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTA
ISEPSVKMYHKTGSTNGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAY
AVLNAIK
Ligand information
Ligand IDOZO
InChIInChI=1S/C11H17BNO9PS/c1-2-10(12(16)22-23(17,18)19)13-24(20,21)7-8-4-3-5-9(6-8)11(14)15/h3-6,10,13,16H,2,7H2,1H3,(H,14,15)(H2,17,18,19)/t10-/m0/s1
InChIKeyOKRPHJKYNCLTSY-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B([C@H](CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7B(C(CC)NS(=O)(=O)Cc1cccc(c1)C(=O)O)(O)OP(=O)(O)O
CACTVS 3.385CC[C@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O
ACDLabs 12.01O=S(=O)(Cc1cccc(c1)C(=O)O)NC(CC)B(O)OP(=O)(O)O
CACTVS 3.385CC[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)B(O)O[P](O)(O)=O
FormulaC11 H17 B N O9 P S
Name3-[(4R)-4-ethyl-5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8cuq 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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PDB8cuq Sulfonamidoboronic Acids as "Cross-Class" Inhibitors of an Expanded-Spectrum Class C Cephalosporinase, ADC-33, and a Class D Carbapenemase, OXA-24/40: Strategic Compound Design to Combat Resistance in Acinetobacter baumannii
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S64 Y150 V212 Y223 T314 G315 S316 N318
Binding residue
(residue number reindexed from 1)		S63 Y149 V211 Y222 T312 G313 S314 N316
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:8cuq, PDBe:8cuq, PDBj:8cuq
PDBsum8cuq
PubMed37107006
UniProtA7Y407

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