Structure of PDB 5u51 Chain A Binding Site BS01

Receptor Information

>5u51 Chain A (length=203) Species: 263 (Francisella tularensis)

SNAMLLYTKKDDIYSDIVRMILLIKGANAKIVDVSKEENSKHLEELNIIT
PNGNIPTLSTDDFAVYRLSVIIEAIEDLYPFPPMFPVFPKQRANARILLE
YVNKTFLQNIIKLQSPDLDEKQANEIKMLMQRDIISTYKKIVSEREVNAE
SNPDAQNINVLTLIITFVFYYFIKLKISIPTKDKNIIKEIKELLSEPNFI
KTI

Ligand information

• Ligand ID: G4P
• InChI: InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
• InChIKey: BUFLLCUFNHESEH-UUOKFMHZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O[P@@](O)(=O)O[P](O)(O)=O)[C@H]3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
• Formula: C10 H17 N5 O17 P4
• Name: GUANOSINE-5',3'-TETRAPHOSPHATE;
  guanosine tetraphosphate;
  ppGpp
• DrugBank: DB04022
• ZINC: ZINC000008217069
• PDB chain: 5u51 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5u51 Dissection of the molecular circuitry controlling virulence in Francisella tularensis.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): Y11 I52 R64 L65 N100 K101 Q105
• Binding residue (residue number reindexed from 1): Y14 I55 R67 L68 N103 K104 Q108
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=4.92,Kd~12uM

External links

• PDB: RCSB:5u51, PDBe:5u51, PDBj:5u51
• PDBsum: 5u51
• PubMed: 28864445
• UniProt: Q5NFG1