Structure of PDB 5w12 Chain A Binding Site BS01

Receptor Information
>5w12 Chain A (length=353) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVN
SNTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVN
LLQLATYTSGNLALQFPDEVQTDQQVLTFFKDWKPKNPIGEYRQYSNPSI
GLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQ
ENQPIRVNPGPLDAPAYGVKSTLPDMLSFIHANLNPQKYPTDIQRAINET
HQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIVMKPNKVTAISKEP
SVKMYHKTGSTSGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYVVLN
AIK
Ligand information
Ligand ID9TG
InChIInChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeySHAOGLYXUUWVRD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
ACDLabs 12.01c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2
CACTVS 3.385OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2
OpenEye OEToolkits 2.0.6B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2
FormulaC15 H16 B N O5 S
Name3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid;
boronic acid transition state inhibitor EC04
ChEMBLCHEMBL1277225
DrugBank
ZINCZINC000195383317
PDB chain5w12 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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PDB5w12 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 S315 T316 R340 N343
Binding residue
(residue number reindexed from 1)		S59 Y145 S310 T311 R335 N338
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.28,Ki=53nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K312 S315
Catalytic site (residue number reindexed from 1) S59 K62 Y145 E267 K307 S310
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:5w12, PDBe:5w12, PDBj:5w12
PDBsum5w12
PubMed29144725
UniProtQ6DRA1

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