Structure of PDB 8pa7 Chain A Binding Site BS03

Receptor Information

>8pa7 Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: XMN
• InChI: InChI=1S/C22H24FN3O4/c1-11(2)14-4-3-5-15-18(20(22(29)30)26-19(14)15)12-6-7-13(16(23)8-12)9-25-21(28)17(24)10-27/h3-8,11,17,26-27H,9-10,24H2,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1
• InChIKey: BNXITUVWUNJYBN-KRWDZBQOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)[C@H](CO)N)C(=O)O
  CACTVS 3.385: CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c3
  OpenEye OEToolkits 2.0.7: CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)C(CO)N)C(=O)O
  CACTVS 3.385: CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3
• Formula: C22 H24 F N3 O4
• Name: 3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pa7 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pa7 Crystal structure of the metallo-beta-lactamase VIM1 with 2546
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H179 C198 G209 N210 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H150 C169 G180 N181 H211
• Annotation score: 1

External links

• PDB: RCSB:8pa7, PDBe:8pa7, PDBj:8pa7
• PDBsum: 8pa7
• UniProt: Q9XAY4