Structure of PDB 8pgp Chain A Binding Site BS03

Receptor Information

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

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YSR
• InChI: InChI=1S/C26H28N6O6S/c1-14(32-13-18(38-26(32)35)12-31-10-17(28)11-31)19-4-3-5-20-22(24(25(33)34)29-23(19)20)15-6-7-21(16(8-15)9-27)30-39(2,36)37/h3-8,14,17-18,29-30H,10-13,28H2,1-2H3,(H,33,34)/t14-,18?/m0/s1
• InChIKey: BOVDUXOTLWXHQC-PIVQAISJSA-N
• SMILES:
  CACTVS 3.385: C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
  CACTVS 3.385: C[C@H](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
• Formula: C26 H28 N6 O6 S
• Name: 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pgp Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pgp Crystal structure of the metallo-beta-lactamase VIM1 with 3193
• Resolution: 0.97 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 E146 H179 C198 G209 N210 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 E117 H150 C169 G180 N181 H211
• Annotation score: 1

External links

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