Structure of PDB 7e64 Chain A Binding Site BS02

Receptor Information

>7e64 Chain A (length=255) Species: 197 (Campylobacter jejuni)

MELIKGQALFLELDKKDFLSLKNNDKNIPTFAHPKNQEKILAIFSLPYKN
PPQNTKLIAFYKDKKEEIFIKTLEGNYKSEKLQVENKKIFPPKTIQERIA
KELKEANAIYSSYTPKALFNGAFNIPLNSFITSDFGKARTFNEKVASYHS
GTDFRAATGTPIYAANSGVVKIAKDRYFAGNSVVIDHGFGIYSQYYHLSK
IDVKVGQKIKKGELIGLSGASGRVSGPALHFGILAGGKQVDPLDFVSKFN
AIFQL

Ligand information

• Ligand ID: HWX
• InChI: InChI=1S/C11H20N4O6/c1-6(10(19)15-21)13-11(20)8(14-7(2)16)3-4-12-5-9(17)18/h6,8,12,21H,3-5H2,1-2H3,(H,13,20)(H,14,16)(H,15,19)(H,17,18)/t6-,8+/m1/s1
• InChIKey: SPJUSNPGUPFCMZ-SVRRBLITSA-N
• SMILES:
  CACTVS 3.385: C[CH](NC(=O)[CH](CCNCC(O)=O)NC(C)=O)C(=O)NO
  OpenEye OEToolkits 2.0.7: CC(C(=O)NO)NC(=O)C(CCNCC(=O)O)NC(=O)C
  OpenEye OEToolkits 2.0.7: C[C@H](C(=O)NO)NC(=O)[C@H](CCNCC(=O)O)NC(=O)C
  CACTVS 3.385: C[C@@H](NC(=O)[C@H](CCNCC(O)=O)NC(C)=O)C(=O)NO
• Formula: C11 H20 N4 O6
• Name: 2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid
• PDB chain: 7e64 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7e64 Structure-based inhibitor design for reshaping bacterial morphology
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): H168 S169 Y215 H216 H249
• Binding residue (residue number reindexed from 1): H149 S150 Y196 H197 H230
• Annotation score: 1

External links

• PDB: RCSB:7e64, PDBe:7e64, PDBj:7e64
• PDBsum: 7e64