Structure of PDB 8pad Chain A Binding Site BS03

Receptor Information

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

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: XMU
• InChI: InChI=1S/C29H31N5O4/c1-18(32-28(35)20-7-5-19(15-30)6-8-20)23-3-2-4-24-25(27(29(36)37)33-26(23)24)21-9-10-22(31-16-21)17-34-11-13-38-14-12-34/h2-10,16,18,33H,11-15,17,30H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1
• InChIKey: FAKCBGHGOXLISH-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN
  CACTVS 3.385: C[CH](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4
  CACTVS 3.385: C[C@H](NC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN
• Formula: C29 H31 N5 O4
• Name: 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pad Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pad Crystal structure of the metallo-beta-lactamase VIM1 with 2555
• Resolution: 1.1 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 E146 H179 C198 G209 N210 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 E117 H150 C169 G180 N181 H211
• Annotation score: 1

External links

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