Structure of PDB 8pgu Chain A Binding Site BS03

Receptor Information

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

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YUH
• InChI: InChI=1S/C23H24N4O5/c1-12(27-11-23(32-22(27)31)7-13(8-23)9-24)15-3-2-4-16-18(14-5-6-17(28)25-10-14)20(21(29)30)26-19(15)16/h2-6,10,12-13,26H,7-9,11,24H2,1H3,(H,25,28)(H,29,30)/t12-,13-,23-/m0/s1
• InChIKey: LLBMGKUHSOANJG-XCMOZONUSA-N
• SMILES:
  CACTVS 3.385: C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O
  CACTVS 3.385: C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O
• Formula: C23 H24 N4 O5
• Name: 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pgu Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pgu Crystal structure of the metallo-beta-lactamase VIM1 with 3394
• Resolution: 1.62 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 H179 C198 G209 N210 A212 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 H150 C169 G180 N181 A183 H211
• Annotation score: 1

External links

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