Structure of PDB 8pgj Chain A Binding Site BS03

Receptor Information

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

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YMB
• InChI: InChI=1S/C26H29FN4O6S/c1-14(31-12-18(37-26(31)34)11-30-9-17(28)10-30)19-4-3-5-20-22(24(25(32)33)29-23(19)20)15-6-7-16(21(27)8-15)13-38(2,35)36/h3-8,14,17-18,29H,9-13,28H2,1-2H3,(H,32,33)/t14-,18-/m0/s1
• InChIKey: AELVYVNWNWJKTP-KSSFIOAISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
  CACTVS 3.385: C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5
  CACTVS 3.385: C[C@H](N1C[C@H](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5
  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)CN5CC(C5)N
• Formula: C26 H29 F N4 O6 S
• Name: 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pgj Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pgj Crystal structure of the metallo-beta-lactamase VIM1 with 2985
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D118 E146 H179 C198 H201 S205 S207 G209 N210 A212 D213 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 D89 E117 H150 C169 H172 S176 S178 G180 N181 A183 D184 H211
• Annotation score: 1

External links

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