Structure of PDB 5le1 Chain A Binding Site BS03

Receptor Information
>5le1 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]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
Ligand information
Ligand ID6UW
InChIInChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)
InChIKeyFOKWRONEBQFTDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F
CACTVS 3.385OC(=O)c1cccc2CN(Cc3c(F)cccc3Cl)C(=O)c12
FormulaC16 H11 Cl F N O3
Name2-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid
ChEMBLCHEMBL4217706
DrugBank
ZINCZINC000008773585
PDB chain5le1 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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PDB5le1 NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F62 W87 H116 D117 D118 H179 G209 N210 H240
Binding residue
(residue number reindexed from 1)		F31 W56 H85 D86 D87 H148 G178 N179 H209
Annotation score1
Binding affinityMOAD: ic50=10.6uM
PDBbind-CN: -logKd/Ki=4.97,IC50=10.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1) H83 H85 D87 H148 C167 Y170 N179 H209
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links