Structure of PDB 1s1s Chain B Binding Site BS01

Receptor Information

>1s1s Chain B (length=137) Species: 562 (Escherichia coli)

KEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGP
ALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQLFKLMLQSAQ
HIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDAN

Ligand information

• Ligand ID: WAC
• InChI: InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
• InChIKey: LICJTIDRHJECTD-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1C4CCCCN4CC3=O
  CACTVS 3.352: CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[CH]4c13
  CACTVS 3.352: CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[C@H]4c13
  OpenEye OEToolkits 1.6.1: CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1[C@@H]4CCCC[N@]4CC3=O
• Formula: C21 H29 N3 O3 S
• Name: N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide
• DrugBank: DB01967
• ZINC: ZINC000016051423
• PDB chain: 1s1s Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1s1s Design and synthesis of indolo[2,3-a]quinolizin-7-one inhibitors of the ZipA-FtsZ interaction
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): I12 M64 K66 P67 G68 F85
• Binding residue (residue number reindexed from 1): I6 M58 K60 P61 G62 F79
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0090529 cell septum assembly

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:1s1s, PDBe:1s1s, PDBj:1s1s
• PDBsum: 1s1s
• PubMed: 15006376
• UniProt: P77173|ZIPA_ECOLI Cell division protein ZipA (Gene Name=zipA)