Structure of PDB 5w14 Chain A Binding Site BS01

Receptor Information
>5w14 Chain A (length=356) 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
LNAIKK
Ligand information
Ligand ID9TJ
InChIInChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1
InChIKeyWHXOLIBPKXZPTN-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(C(Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O
ACDLabs 12.01C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3
CACTVS 3.385OB(O)[CH](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
CACTVS 3.385OB(O)[C@H](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
OpenEye OEToolkits 2.0.6B([C@H](Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O
FormulaC17 H17 B N4 O5 S
Name3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid;
boronic acid transition state inhibitor S03043
ChEMBLCHEMBL3586556
DrugBank
ZINCZINC000205341683
PDB chain5w14 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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PDB5w14 Inhibition of Acinetobacter-Derived Cephalosporinase: Exploring the Carboxylate Recognition Site Using Novel beta-Lactamase Inhibitors.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		S64 Y150 Y222 G314 S315 S317 R340
Binding residue
(residue number reindexed from 1)		S61 Y147 Y219 G311 S312 S314 R337
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.34,Ki=46nM
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
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Cellular Component
External links
PDB RCSB:5w14, PDBe:5w14, PDBj:5w14
PDBsum5w14
PubMed29144725
UniProtQ6DRA1

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