Structure of PDB 8pg5 Chain A Binding Site BS03

Receptor Information

>8pg5 Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YR8
• InChI: InChI=1S/C25H29FN2O5S/c1-15(33-13-16-8-10-27-11-9-16)19-4-3-5-20-22(24(25(29)30)28-23(19)20)17-6-7-18(21(26)12-17)14-34(2,31)32/h3-7,12,15-16,27-28H,8-11,13-14H2,1-2H3,(H,29,30)/t15-/m0/s1
• InChIKey: SWCGWGMQDNKNCV-HNNXBMFYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4
  CACTVS 3.385: C[CH](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)OCC4CCNCC4
  CACTVS 3.385: C[C@H](OCC1CCNCC1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
• Formula: C25 H29 F N2 O5 S
• Name: 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(piperidin-4-ylmethoxy)ethyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pg5 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pg5 Crystal structure of the metallo-beta-lactamase VIM1 with 2731
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 D118 H179 C198 H201 S207 G209 N210 A212 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 D89 H150 C169 H172 S178 G180 N181 A183 H211
• Annotation score: 1

External links

• PDB: RCSB:8pg5, PDBe:8pg5, PDBj:8pg5
• PDBsum: 8pg5
• UniProt: Q9XAY4