Structure of PDB 5lch Chain A Binding Site BS03

Receptor Information
>5lch Chain A (length=230) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLL
IDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVA
TYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTD
NLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPE
AQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
Ligand information
Ligand ID6TU
InChIInChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1
InChIKeyPDSXXDOIHKJRKJ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5COc1cccc(c1)N2[C@H](c3cccc(c3C2=O)C(=O)O)CC=C
OpenEye OEToolkits 2.0.5COc1cccc(c1)N2C(c3cccc(c3C2=O)C(=O)O)CC=C
CACTVS 3.385COc1cccc(c1)N2[CH](CC=C)c3cccc(C(O)=O)c3C2=O
CACTVS 3.385COc1cccc(c1)N2[C@@H](CC=C)c3cccc(C(O)=O)c3C2=O
FormulaC19 H17 N O4
Name(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000000211889
PDB chain5lch Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5lch NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		F62 Y67 W87 H116 D118 H179 G209 N210 H240
Binding residue
(residue number reindexed from 1)		F30 Y35 W55 H84 D86 H147 G177 N178 H208
Annotation score1
Binding affinityMOAD: ic50=20.3uM
PDBbind-CN: -logKd/Ki=4.69,IC50=20.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1) H82 H84 D86 H147 C166 Y169 N178 H208
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links