Structure of PDB 1mai Chain A Binding Site BS01

Receptor Information

>1mai Chain A (length=119) Species: 10116 (Rattus norvegicus)

GLQDDPDLQALLKGSQLLKVKSSSWRRERFYKLQEDCKTIWQESRKVMRS
PESQLFSIEDIQEVRMGHRTEGLEKFARDIPEDRCFSIVFKDQRNTLDLI
APSPADAQHWVQGLRKIIH

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: 1mai Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mai Structure of the high affinity complex of inositol trisphosphate with a phospholipase C pleckstrin homology domain.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K30 K32 W36 R40 S55 R56 K57
• Binding residue (residue number reindexed from 1): K19 K21 W25 R29 S44 R45 K46
• Annotation score: 5
• Binding affinity: MOAD: Kd=210nM
  PDBbind-CN: -logKd/Ki=6.68,Kd=210nM

Enzymatic activity

• Enzyme Commision number: 3.1.4.11: phosphoinositide phospholipase C.

Gene Ontology

Biological Process

• GO:0035556 intracellular signal transduction

External links

• PDB: RCSB:1mai, PDBe:1mai, PDBj:1mai
• PDBsum: 1mai
• PubMed: 8521504
• UniProt: P10688|PLCD1_RAT 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1 (Gene Name=Plcd1)