Structure of PDB 8pg3 Chain A Binding Site BS03

Receptor Information

>8pg3 Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

GEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDEL
LLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAG
VATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHS
TDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHY
PEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YL9
• InChI: InChI=1S/C24H26FN3O6S/c1-13(28-11-16(8-9-26)34-24(28)31)17-4-3-5-18-20(22(23(29)30)27-21(17)18)14-6-7-15(19(25)10-14)12-35(2,32)33/h3-7,10,13,16,27H,8-9,11-12,26H2,1-2H3,(H,29,30)/t13-,16?/m0/s1
• InChIKey: UIIWUALQRYLZNH-KNVGNIICSA-N
• SMILES:
  CACTVS 3.385: C[CH](N1C[CH](CCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
  CACTVS 3.385: C[C@H](N1C[C@H](CCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CCN
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CCN
• Formula: C24 H26 F N3 O6 S
• Name: 7-[(1~{S})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pg3 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pg3 Crystal structure of the metallo-beta-lactamase VIM1 with 2729
• Resolution: 1.26 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D118 H179 C198 H201 S205 S207 G209 N210 H240
• Binding residue (residue number reindexed from 1): F32 Y37 W57 H86 D88 H149 C168 H171 S175 S177 G179 N180 H210
• Annotation score: 1

External links

• PDB: RCSB:8pg3, PDBe:8pg3, PDBj:8pg3
• PDBsum: 8pg3
• UniProt: Q9XAY4