Structure of PDB 4y94 Chain A Binding Site BS01

Receptor Information

>4y94 Chain A (length=158) Species: 9913 (Bos taurus)

ATVILESIFLKRSSPLNFKKRLFLLTVQKLSYYEYDFERGRRGSKKGSID
VEKITCVETVVPEKNPPPERQIPEESSETEQISIIERFPYPFQVVYDEGP
LYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAK
NAMGCQIL

Ligand information

• Ligand ID: IHP
• InChI: InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
• InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N
• SMILES:
  CACTVS 3.385: O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
  ACDLabs 12.01
  OpenEye OEToolkits 2.0.7: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
  CACTVS 3.385: O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
• Formula: C6 H18 O24 P6
• Name: INOSITOL HEXAKISPHOSPHATE;
  MYO-INOSITOL HEXAKISPHOSPHATE;
  INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
• ChEMBL: CHEMBL1233511
• DrugBank: DB14981
• ZINC: ZINC000169289809
• PDB chain: 4y94 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y94 Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): K36 K52
• Binding residue (residue number reindexed from 1): K29 K45
• Annotation score: 1
• Binding affinity: MOAD: Kd=238nM
  PDBbind-CN: -logKd/Ki=6.62,Kd=238nM

Enzymatic activity

• Enzyme Commision number: 2.7.10.2: non-specific protein-tyrosine kinase.

Gene Ontology

Biological Process

• GO:0035556 intracellular signal transduction

External links

• PDB: RCSB:4y94, PDBe:4y94, PDBj:4y94
• PDBsum: 4y94
• PubMed: 25699547
• UniProt: Q3ZC95