Structure of PDB 8pa3 Chain A Binding Site BS03

Receptor Information

>8pa3 Chain A (length=232) Species: 287 (Pseudomonas aeruginosa)

SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN

Ligand information

• Ligand ID: XNT
• InChI: InChI=1S/C27H27ClN2O5S/c1-16(35-20-10-6-17(7-11-20)12-13-29)21-4-3-5-22-24(26(27(31)32)30-25(21)22)18-8-9-19(23(28)14-18)15-36(2,33)34/h3-11,14,16,30H,12-13,15,29H2,1-2H3,(H,31,32)/t16-/m0/s1
• InChIKey: YNXHCVHXBOQWOI-INIZCTEOSA-N
• SMILES:
  CACTVS 3.385: C[CH](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
  OpenEye OEToolkits 2.0.7: C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4ccc(cc4)CCN
  CACTVS 3.385: C[C@H](Oc1ccc(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
  OpenEye OEToolkits 2.0.7: CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4ccc(cc4)CCN
• Formula: C27 H27 Cl N2 O5 S
• Name: 7-[(1~{S})-1-[4-(2-azanylethyl)phenoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
• PDB chain: 8pa3 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pa3 Crystal structure of the metallo-beta-lactamase VIM1 with 2500
• Resolution: 1.07 Å
• Binding residue (original residue number in PDB): F62 Y67 W87 H116 D118 H179 C198 H201 S205 S207 G209 N210 D213 H240
• Binding residue (residue number reindexed from 1): F33 Y38 W58 H87 D89 H150 C169 H172 S176 S178 G180 N181 D184 H211
• Annotation score: 1

External links

• PDB: RCSB:8pa3, PDBe:8pa3, PDBj:8pa3
• PDBsum: 8pa3
• UniProt: Q9XAY4