Structure of PDB 5acw Chain B Binding Site BS03

Receptor Information
>5acw Chain B (length=233) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDEL
LLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAG
VATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHS
TDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHY
PEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRS
Ligand information
Ligand IDRHU
InChIInChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
InChIKeyHUZASKHMPBJXJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1c(nnc1S)C(F)(F)F
CACTVS 3.385Cn1c(S)nnc1C(F)(F)F
FormulaC4 H4 F3 N3 S
Name4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiol
ChEMBLCHEMBL1778133
DrugBank
ZINCZINC000006072296
PDB chain5acw Chain B Residue 1298 [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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PDB5acw Discovery of Novel Inhibitor Scaffolds Against the Metallo-Beta-Lactamase Vim-2 by Spr Based Fragment Screening
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W87 H118 D120 H196 C221 H263
Binding residue
(residue number reindexed from 1)		W57 H86 D88 H149 C168 H210
Annotation score1
Binding affinityMOAD: Kd=145uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H196 C221 Y224 N233 H263
Catalytic site (residue number reindexed from 1) H84 H86 D88 H149 C168 Y171 N180 H210
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links