Structure of PDB 8pg7 Chain A Binding Site BS03

Receptor Information

>8pg7 Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YV3
• InChI: InChI=1S/C26H29FN4O6S/c1-15(31-21(32)13-30(26(31)35)11-4-3-10-28)18-6-5-7-19-22(24(25(33)34)29-23(18)19)16-8-9-17(20(27)12-16)14-38(2,36)37/h5-9,12,15,29H,3-4,10-11,13-14,28H2,1-2H3,(H,33,34)/t15-/m0/s1
• InChIKey: CWLGVBVAKRPHNS-HNNXBMFYSA-N
• SMILES:
  CACTVS 3.385: C[CH](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
  CACTVS 3.385: C[C@H](N1C(=O)CN(CCCCN)C1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4C(=O)CN(C4=O)CCCCN
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4C(=O)CN(C4=O)CCCCN
• Formula: C26 H29 F N4 O6 S
• Name: 7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pg7 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pg7 Crystal structure of the metallo-beta-lactamase VIM1 with 2755
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 E146 H179 C198 H201 S205 S207 G209 N210 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 E117 H150 C169 H172 S176 S178 G180 N181 H211
• Annotation score: 1

External links

• PDB: RCSB:8pg7, PDBe:8pg7, PDBj:8pg7
• PDBsum: 8pg7
• UniProt: Q9XAY4