Structure of PDB 8pgs Chain A Binding Site BS03

Receptor Information

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

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YRC
• InChI: InChI=1S/C26H26N4O5/c1-13(30-12-26(35-25(30)34)8-14(9-26)10-27)17-3-2-4-19-20(22(24(32)33)29-21(17)19)15-5-6-18-16(7-15)11-28-23(18)31/h2-7,13-14,29H,8-12,27H2,1H3,(H,28,31)(H,32,33)/t13-,14-,26-/m0/s1
• InChIKey: KZULCUQDDHEBJP-SYMLIENRSA-N
• SMILES:
  CACTVS 3.385: C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)N5CC6(CC(C6)CN)OC5=O
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc4c(c3)CNC4=O)C(=O)O)N5CC6(CC(C6)CN)OC5=O
  CACTVS 3.385: C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6C(=O)NCc6c5
• Formula: C26 H26 N4 O5
• Name: 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pgs Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pgs Crystal structure of the metallo-beta-lactamase VIM1 with 3380
• Resolution: 1.24 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 H179 C198 S207 G209 N210 A212 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 H150 C169 S178 G180 N181 A183 H211
• Annotation score: 1

External links

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