Structure of PDB 5hjq Chain A Binding Site BS01

Receptor Information

>5hjq Chain A (length=284) Species: 7227 (Drosophila melanogaster)

ALRSYTEIQQLLQQGKKRDVKNILRENSWPINSPIRAQLWPMLCGQHLDG
FYWEMVHQVFGTTELSEKPIMLPAFVDATHCLPYHLTSTGRAVADRIVNV
LGYDCPDITYSPVLYPITSILLHFMSEEEAYICLAGLVGSKEKVFINQTK
LQHEVTWKTVMQIAKKHTKSATSYFQRICPGLKLERIFMDWCWWILAGLP
FQHLVRIMDCYFHEGIKVLYRVALVILNLFHKECQSNNEWSPDNIKNDIG
NALIKFCKKIPVSPAKLLHAAFSIRGLSTQYISR

Ligand information

• Ligand ID: I3P
• InChI: InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
• InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
• SMILES:
  ACDLabs 10.04: O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O
  OpenEye OEToolkits 1.5.0: C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O
• Formula: C6 H15 O15 P3
• Name: D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE
• ChEMBL: CHEMBL279107
• DrugBank: DB03401
• ZINC: ZINC000004095598
• PDB chain: 5hjq Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5hjq Skywalker-TBC1D24 has a lipid-binding pocket mutated in epilepsy and required for synaptic function.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): K75 R79 K277 R281 R335 G336 T339
• Binding residue (residue number reindexed from 1): K21 R25 K217 R221 R275 G276 T279
• Annotation score: 4
• Binding affinity: MOAD: Kd=19uM
  PDBbind-CN: -logKd/Ki=4.72,Kd=19uM

External links

• PDB: RCSB:5hjq, PDBe:5hjq, PDBj:5hjq
• PDBsum: 5hjq
• PubMed: 27669036
• UniProt: Q9VIH7|SKY_DROME GTPase-activating protein skywalker (Gene Name=sky)