Structure of PDB 8ph3 Chain A Binding Site BS03

Receptor Information

>8ph3 Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: YQR
• InChI: InChI=1S/C22H25N5O4/c1-12(27-11-22(31-21(27)30)6-13(7-22)8-23)15-4-3-5-16-17(14-9-24-26(2)10-14)19(20(28)29)25-18(15)16/h3-5,9-10,12-13,25H,6-8,11,23H2,1-2H3,(H,28,29)/t12-,13-,22-/m0/s1
• InChIKey: BKNRKINLTFUPKK-MZFXBISCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O
  CACTVS 3.385: C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(C)c5
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3cnn(c3)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O
  CACTVS 3.385: C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(C)c5
• Formula: C22 H25 N5 O4
• Name: 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
• PDB chain: 8ph3 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ph3 Crystal structure of the metallo-beta-lactamase VIM1 with 3747
• Resolution: 1.09 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 H179 C198 G209 N210 A212 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 H150 C169 G180 N181 A183 H211
• Annotation score: 1

External links

• PDB: RCSB:8ph3, PDBe:8ph3, PDBj:8ph3
• PDBsum: 8ph3
• UniProt: Q9XAY4