Structure of PDB 5jha Chain A Binding Site BS01

Receptor Information
>5jha Chain A (length=803) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPK
LYAMHPWVTSKPLPEYLWKKIANNCIFIVIHSQTIKVSPDDTPGAILQSF
FTQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPAL
DEVRKECDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTSPKPFT
EEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGE
YVLHMWQISGFNADKLTSATNPDKENSMSISILLDNAEMPNQLRKQLEAI
IATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTY
QLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLH
YLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRH
YQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYD
VSSQVISQLKQKLENLQNPESFRVPYDPGLKAGALAIEKCKVMASKKKPL
WLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLD
LCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVFKDEVLNHWLKEKSP
TEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFG
HIRVPFVLTPDFLFVMGTTSPHFQKFQDICVKAYLALRHHTNLLIILFSM
MLMTGMPTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFN
WFL
Ligand information
Ligand ID6K7
InChIInChI=1S/C19H22ClF3N6O2/c20-8-18(11-30)9-29(10-18)17-26-14(6-16(27-17)28-1-3-31-4-2-28)12-7-25-15(24)5-13(12)19(21,22)23/h5-7,30H,1-4,8-11H2,(H2,24,25)
InChIKeyJQPAIKDXQCXSKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N4CCOCC4)C(F)(F)F
CACTVS 3.385Nc1cc(c(cn1)c2cc(nc(n2)N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F
ACDLabs 12.01c2(N1CCOCC1)cc(nc(n2)N3CC(C3)(CO)CCl)c4c(C(F)(F)F)cc(nc4)N
FormulaC19 H22 Cl F3 N6 O2
Name[1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
ChEMBL
DrugBank
ZINC
PDB chain5jha Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5jha Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		I831 K833 D836 I879 E880 I881 V882 I963 D964
Binding residue
(residue number reindexed from 1)		I570 K572 D575 I618 E619 I620 V621 I697 D698
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.90,Ki=1264nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
2.7.1.154: phosphatidylinositol-4-phosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5jha, PDBe:5jha, PDBj:5jha
PDBsum5jha
PubMed28276440
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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