Structure of PDB 8pga Chain A Binding Site BS03

Receptor Information

>8pga Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YLH
• InChI: InChI=1S/C25H28FN3O6S/c1-14(29-12-17(5-4-10-27)35-25(29)32)18-6-3-7-19-21(23(24(30)31)28-22(18)19)15-8-9-16(20(26)11-15)13-36(2,33)34/h3,6-9,11,14,17,28H,4-5,10,12-13,27H2,1-2H3,(H,30,31)/t14-,17?/m0/s1
• InChIKey: QAHBWVAOQZLFQE-MBIQTGHCSA-N
• SMILES:
  CACTVS 3.385: C[C@H](N1C[C@@H](CCCN)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)CCCN
  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)CCCN
  CACTVS 3.385: C[CH](N1C[CH](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
• Formula: C25 H28 F N3 O6 S
• Name: 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pga Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pga Crystal structure of the metallo-beta-lactamase VIM1 with 2818
• Resolution: 1.19 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 E146 H179 C198 H201 S205 S207 G209 N210 D213 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 E117 H150 C169 H172 S176 S178 G180 N181 D184 H211
• Annotation score: 1

External links

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