Structure of PDB 8pgz Chain A Binding Site BS03

Receptor Information

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

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YQW
• InChI: InChI=1S/C22H23N5O5/c1-11(27-10-22(32-21(27)31)6-12(7-22)8-23)14-3-2-4-15-17(13-5-16(28)26-24-9-13)19(20(29)30)25-18(14)15/h2-5,9,11-12,25H,6-8,10,23H2,1H3,(H,26,28)(H,29,30)/t11-,12-,22-/m0/s1
• InChIKey: CGFMMSFCBYQRSU-IBILFNBTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2C3=CC(=O)NN=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O
  CACTVS 3.385: C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5
  CACTVS 3.385: C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CC(=O)NN=C5
• Formula: C22 H23 N5 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}-pyridazin-4-yl)-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pgz Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pgz Crystal structure of the metallo-beta-lactamase VIM1 with 3528
• Resolution: 1.34 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:8pgz, PDBe:8pgz, PDBj:8pgz
• PDBsum: 8pgz
• UniProt: Q9XAY4