Structure of PDB 8pgb Chain A Binding Site BS03

Receptor Information

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

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YSK
• InChI: InChI=1S/C22H20FN3O5S/c1-11(21-24-12(2)31-26-21)15-5-4-6-16-18(20(22(27)28)25-19(15)16)13-7-8-14(17(23)9-13)10-32(3,29)30/h4-9,11,25H,10H2,1-3H3,(H,27,28)/t11-/m0/s1
• InChIKey: KIPYOJMZYNOVAG-NSHDSACASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1nc(no1)C(C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O
  CACTVS 3.385: C[CH](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
  CACTVS 3.385: C[C@H](c1noc(C)n1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
  OpenEye OEToolkits 2.0.7: Cc1nc(no1)[C@@H](C)c2cccc3c2[nH]c(c3c4ccc(c(c4)F)CS(=O)(=O)C)C(=O)O
• Formula: C22 H20 F N3 O5 S
• Name: 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pgb Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pgb Crystal structure of the metallo-beta-lactamase VIM1 with 2850
• Resolution: 1.34 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D118 H179 C198 H201 S205 S207 G209 N210 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 D89 H150 C169 H172 S176 S178 G180 N181 H211
• Annotation score: 1

External links

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