Brand  (β version)

PDB ID: 4V0I

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Ligands
Code Name Style Show Link
J82 2-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-6-morpholin-4-yl-3h-pyrimidin-4-one PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 4V0I   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta
Release Data : 2015-09-30
Compound :
mol_id molecule chains synonym
1 PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM A,B PI3-KINASE SUBUNIT DELTA, PI3K-DELTA, PI3KDELTA, PTDINS-3-KINASE SUBUNIT DELTA, PHOSPHATIDYLINOSITOL 4\,5-BISPHOSPHATE 3-KINASE 110 KDA CATALYTIC SUBUNIT DELTA, PTDINS-3-KINAS SUBUNIT P110-DELTA, P110DELTA
ec: 2.7.1.153
fragment: CATALYTIC SUBUNIT DELTA ISOFORM, RESIDUES 106-1043
Source :
mol_id organism_scientific organism_common expression_system
1 MUS MUSCULUS  (taxid:10090) HOUSE MOUSE SPODOPTERA FRUGIPERDA  (taxid:7108)
expression_system_common: FALL ARMYWORM
expression_system_cell_line: Sf21
expression_system_vector_type: BACULOVIRUS
expression_system_plasmid: PACSG2
Authors : Robinson, D., Bertrand, T., Carry, J.C., Halley, F., Karlsson, A., Mathieu, M., Minoux, H., Perrin, M.A., Robert, B., Schio, L., Sherman, W.
Keywords : TRANSFERASE, PI3K, KINASE SELECTIVITY
Exp. method : X-RAY DIFFRACTION ( 2.54 Å )
Citation :

Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.

Robinson, D.,Bertrand, T.,Carry, J.  et al.
(2016)  J.Chem.Inf.Model.  56 : 886

PubMed: 27144736
DOI: 10.1021/ACS.JCIM.5B00641

Reaction

Chain : A, B
UniProt : O35904 (PK3CD_MOUSE)
Reaction: EC: Evidence:
Physiological Direction:
a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5- bisphosphate) + ATP = a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo- inositol-3,4,5-trisphosphate) + ADP + H(+) 2.7.1.153 UniProtKB:O00329
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a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol) + ATP = a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate) + ADP + H(+) 2.7.1.137 UniProtKB:O00329
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1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero- 3-phospho-1D-myo-inositol 4,5-bisphosphate + ATP = 1-octadecanoyl-2- (5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1D-myo- inositol 3,4,5-triphosphate) + ADP + H(+) - UniProtKB:O00329
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