Structure of PDB 5w13 Chain A Binding Site BS01

Receptor Information
>5w13 Chain A (length=354) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAV
NSNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQV
NLLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNPS
IGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYN
QENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAINE
THQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKE
PSVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVVL
NAIK
Ligand information
Ligand IDSM2
InChIInChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyHQLQTGGLHBYZSA-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 1.5.0B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.341OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
ACDLabs 10.04O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2
OpenEye OEToolkits 1.5.0B(C(c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
FormulaC14 H14 B N O5 S
Name(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
ChEMBLCHEMBL257468
DrugBankDB08551
ZINC
PDB chain5w13 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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PDB5w13 Inhibition of Acinetobacter-Derived Cephalosporinase: Exploring the Carboxylate Recognition Site Using Novel beta-Lactamase Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S64 L119 Y150 G314 S315 T316 R340
Binding residue
(residue number reindexed from 1)		S60 L115 Y146 G310 S311 T312 R336
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Ki=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S60 K63 Y146 E268 K308 S311
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:5w13, PDBe:5w13, PDBj:5w13
PDBsum5w13
PubMed29144725
UniProtQ6DRA1

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