Structure of PDB 8p92 Chain A Binding Site BS03

Receptor Information

>8p92 Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: XB0
• InChI: InChI=1S/C20H21NO3/c1-12(2)15-10-7-11-16-17(15)21-18(20(22)23)19(16)24-13(3)14-8-5-4-6-9-14/h4-13,21H,1-3H3,(H,22,23)/t13-/m0/s1
• InChIKey: RUGCETAGWUDNRQ-ZDUSSCGKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H](c1ccccc1)Oc2c3cccc(c3[nH]c2C(=O)O)C(C)C
  OpenEye OEToolkits 2.0.7: CC(C)c1cccc2c1[nH]c(c2OC(C)c3ccccc3)C(=O)O
  CACTVS 3.385: CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[C@@H](C)c3ccccc3
  CACTVS 3.385: CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[CH](C)c3ccccc3
• Formula: C20 H21 N O3
• Name: 3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
• PDB chain: 8p92 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p92 Crystal structure of the metallo-beta-lactamase VIM1 with 2117
• Resolution: 1.04 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 H179 C198 H201 G209 N210 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 H150 C169 H172 G180 N181 H211
• Annotation score: 1

External links

• PDB: RCSB:8p92, PDBe:8p92, PDBj:8p92
• PDBsum: 8p92
• UniProt: Q9XAY4