Structure of PDB 4jrn Chain A Binding Site BS02

Receptor Information

>4jrn Chain A (length=349) Species: 5811 (Toxoplasma gondii)

SELVFEKADSGCVIGKRILAHMQELENSERLDRILTVAAWPPDVPKRFVS
VTTGETRTLVRGAPLGSGGFATVYEATDVETNEELAVKVFMSEKEPTDET
MLDLQRESSCYRNFSLAKTAKDAQESCRFMVPSDVVMLEGQPASTEVVIG
LTTRWVPNYFLLMMRAEADMSKVISWVFGDASVNKSEFGLVVRMYLSSQA
IKLVANVQAQGIVHTDIKPANFLLLKDGRLFLGDFGTYRINNSVGRGTPG
YEPPERPGITYTFPTDAWQLGITLYCIWCKERPTPADGIWDYLHFADCPS
TPELVQDLIRSLLNRDPQKRMLPLQALETAAFKEMDSVVKGAAQNFEQQ

Ligand information

• Ligand ID: FRU
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
  CACTVS 3.341: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: beta-D-fructofuranose;
  beta-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL604608
• ZINC: ZINC000001529270
• PDB chain: 4jrn Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jrn Structure of the Toxoplasma gondii ROP18 kinase domain reveals a second ligand binding pocket required for acute virulence.
• Resolution: 2.71 Å
• Binding residue (original residue number in PDB): S260 G262 T265 M284 S285
• Binding residue (residue number reindexed from 1): S67 G69 T72 M91 S92
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.11.1: non-specific serine/threonine protein kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:4jrn, PDBe:4jrn, PDBj:4jrn
• PDBsum: 4jrn
• PubMed: 24129568
• UniProt: Q2PAY2