Structure of PDB 5wag Chain D Binding Site BS01

Receptor Information
>5wag Chain D (length=356) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKK
AVNSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPID
QVNLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSN
PSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFG
YNQENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAI
NETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAIS
KEPSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYV
VLNAIK
Ligand information
Ligand IDA0V
InChIInChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)
InChIKeyAEBNZGMSDDIREX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O
ACDLabs 12.01C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
OpenEye OEToolkits 2.0.6B(Cn1cc(nn1)C(=O)O)(O)OP(=O)(O)O
FormulaC4 H7 B N3 O7 P
Name1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5wag 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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PDB5wag Structure-Based Analysis of Boronic Acids as Inhibitors of Acinetobacter-Derived Cephalosporinase-7, a Unique Class C beta-Lactamase.
Resolution1.931 Å
Binding residue
(original residue number in PDB)		S64 Q120 Y150 T313 S315 R340
Binding residue
(residue number reindexed from 1)		S62 Q118 Y148 T311 S313 R338
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S62 K65 Y148 E270 K310 S313
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:5wag, PDBe:5wag, PDBj:5wag
PDBsum5wag
PubMed29144724
UniProtQ6DRA1

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