Brand  (β version)

PDB ID: 5VLR

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Ligands
Code Name Style Show Link
9EM 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1h-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one PoSSuM
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Structure summary

Code : 5VLR   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/TRANSFERASE REGULATOR
Title : CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR
Release Data : 2017-06-07
Compound :
mol_id molecule chains synonym
1 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform A PtdIns-3-kinase subunit delta,Phosphatidylinositol 4,5-bisphosphate 3-kinase 110 kDa catalytic subunit delta,p110delta
ec: 2.7.1.153
mol_id molecule chains synonym
2 Phosphatidylinositol 3-kinase regulatory subunit alpha B PtdIns-3-kinase regulatory subunit alpha,Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha,PtdIns-3-kinase regulatory subunit p85-alpha
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Unidentified baculovirus  (taxid:10469)
gene: PIK3CD
mol_id organism_scientific organism_common expression_system
2 Homo sapiens  (taxid:9606) Human Unidentified baculovirus  (taxid:10469)
gene: PIK3R1, GRB1
Authors : Sack, J.S.
Keywords : LIPID KINASE, INHIBITOR, PI3K DELTA, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX, TRANSFERASE-TRANSFERASE REGULATOR complex
Exp. method : X-RAY DIFFRACTION ( 2.80 Å )
Citation :

Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.

Liu, Q.,Shi, Q.,Marcoux, D.  et al.
(2017)  J. Med. Chem.  60 : 5193 - 5208

PubMed: 28541707
DOI: 10.1021/acs.jmedchem.7b00618

Reaction

Chain : A
UniProt : O00329 (PK3CD_HUMAN)
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 PubMed:15135396
left-to-right
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 PubMed:9235916
left-to-right
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(+) - PubMed:15135396
left-to-right
Chain : B
UniProt : P27986 (P85A_HUMAN)
Reaction : -