Structure of PDB 5lsc Chain A Binding Site BS01

Receptor Information
>5lsc Chain A (length=235) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQH
YPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSV
Ligand information
Ligand ID752
InChIInChI=1S/C18H13N5O3S2/c24-14(20-17-19-12-7-3-4-8-13(12)28-17)9-27-18-21-15(22-23-18)10-5-1-2-6-11(10)16(25)26/h1-8H,9H2,(H,25,26)(H,19,20,24)(H,21,22,23)
InChIKeyXDAKTDQGVCHONK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(c(c1)c2[nH]c(nn2)SCC(=O)Nc3nc4ccccc4s3)C(=O)O
CACTVS 3.385OC(=O)c1ccccc1c2[nH]c(SCC(=O)Nc3sc4ccccc4n3)nn2
FormulaC18 H13 N5 O3 S2
Name2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-4~{H}-1,2,4-triazol-3-yl]benzoic acid
ChEMBLCHEMBL3577963
DrugBank
ZINCZINC000473124789
PDB chain5lsc Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lsc The structure of the metallo-beta-lactamase VIM-2 in complex with a triazolylthioacetamide inhibitor.
Resolution1.497 Å
Binding residue
(original residue number in PDB)		Y67 W87 H118 D119 D120 H196 C221 N233 H263
Binding residue
(residue number reindexed from 1)		Y38 W58 H87 D88 D89 H150 C169 N181 H211
Annotation score1
Binding affinityMOAD: ic50=20uM
PDBbind-CN: -logKd/Ki=4.70,IC50=20uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H196 C221 Y224 N233 H263
Catalytic site (residue number reindexed from 1) H85 H87 D89 H150 C169 Y172 N181 H211
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5lsc, PDBe:5lsc, PDBj:5lsc
PDBsum5lsc
PubMed27834790
UniProtB8QIQ9

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