Structure of PDB 8p9q Chain A Binding Site BS03

Receptor Information

>8p9q Chain A (length=233) Species: 287 (Pseudomonas aeruginosa)

PSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGD
ELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRA
AGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAA
HSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQK
HYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: XC6
• InChI: InChI=1S/C20H19FN2O6S/c1-10(29-11(2)24)14-4-3-5-15-17(19(20(25)26)23-18(14)15)12-6-7-13(16(21)8-12)9-30(22,27)28/h3-8,10,23H,9H2,1-2H3,(H,25,26)(H2,22,27,28)/t10-/m0/s1
• InChIKey: HNIPLDLCNCGOBM-JTQLQIEISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)N)C(=O)O)OC(=O)C
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)N)C(=O)O)OC(=O)C
  CACTVS 3.385: C[C@H](OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3
  CACTVS 3.385: C[CH](OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3
• Formula: C20 H19 F N2 O6 S
• Name: 7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8p9q Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8p9q Crystal structure of the metallo-beta-lactamase VIM1 with 2455
• Resolution: 1.08 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 H179 C198 G209 N210 H240
• Binding residue (residue number reindexed from 1): F34 Y39 W59 H88 H151 C170 G181 N182 H212
• Annotation score: 1

External links

• PDB: RCSB:8p9q, PDBe:8p9q, PDBj:8p9q
• PDBsum: 8p9q
• UniProt: Q9XAY4