Structure of PDB 8p9t Chain A Binding Site BS03

Receptor Information

>8p9t Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

GEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDEL
LLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAG
VATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHS
TDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHY
PEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: XCQ
• InChI: InChI=1S/C23H25ClN2O6S/c1-13(32-19(27)7-4-10-25)16-5-3-6-17-20(22(23(28)29)26-21(16)17)14-8-9-15(18(24)11-14)12-33(2,30)31/h3,5-6,8-9,11,13,26H,4,7,10,12,25H2,1-2H3,(H,28,29)/t13-/m0/s1
• InChIKey: QNIDRAFJPWMZBO-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.385: C[CH](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)CCCN
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)CCCN
  CACTVS 3.385: C[C@H](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
• Formula: C23 H25 Cl N2 O6 S
• Name: 7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8p9t Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p9t Crystal structure of the metallo-beta-lactamase VIM1 with 2483
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 H179 C198 H201 S205 S207 G209 N210 H240
• Binding residue (residue number reindexed from 1): F32 Y37 W57 H86 H149 C168 H171 S175 S177 G179 N180 H210
• Annotation score: 1

External links

• PDB: RCSB:8p9t, PDBe:8p9t, PDBj:8p9t
• PDBsum: 8p9t
• UniProt: Q9XAY4