Structure of PDB 5lca Chain A Binding Site BS03

Receptor Information
>5lca Chain A (length=222) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWG
AKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPS
TRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYV
PSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIP
GHGLPGGLDLLKHTTNVVKAHT
Ligand information
Ligand IDB06
InChIInChI=1S/C16H10F3NO3/c17-16(18,19)10-4-2-5-11(7-10)20-8-9-3-1-6-12(15(22)23)13(9)14(20)21/h1-7H,8H2,(H,22,23)
InChIKeyUXSWDXQOTCKQJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)C(F)(F)F
FormulaC16 H10 F3 N O3
Name3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000001304677
PDB chain5lca 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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PDB5lca NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		F62 H116 G209 N210 H240
Binding residue
(residue number reindexed from 1)		F24 H78 G171 N172 H202
Annotation score1
Binding affinityMOAD: ic50=32.8uM
PDBbind-CN: -logKd/Ki=4.48,IC50=32.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
Catalytic site (residue number reindexed from 1) H76 H78 D80 H141 C160 Y163 N172 H202
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links