Structure of PDB 3tjp Chain A Binding Site BS01

Receptor Information
>3tjp Chain A (length=840) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLD
TPPDPALDEVRKECDRKFRVKIRGIDIPVLTDLTVFVEANIQHGQQVLCQ
RRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVRLLYYVNLLL
IDHRFLLRRGEYVLHMWQISGKSFNADKLTSATNPDKENSMSISILLDNY
CHPAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPK
LFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVR
AIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRI
GHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEM
LQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGL
KAGALAIEKCKVMASKKKPLWLEFKCADPTANETIGIIFKHGDDLRQDML
ILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQ
STVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLG
IGDRHNDNIMITETGNLFHIDFGHILGNERVPFVLTPDFLFVMGTSGKTS
PHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRD
ALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand ID13K
InChIInChI=1S/C20H23N7O3/c1-28-16-4-3-14(9-17(16)29-2)24-18-10-15(13-11-22-19(21)23-12-13)25-20(26-18)27-5-7-30-8-6-27/h3-4,9-12H,5-8H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyAAKJGXGPYVKGQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc(nc4)N
ACDLabs 12.01n2c(Nc1ccc(OC)c(OC)c1)cc(nc2N3CCOCC3)c4cnc(nc4)N
CACTVS 3.370COc1ccc(Nc2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4)cc1OC
FormulaC20 H23 N7 O3
NameN~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine
ChEMBLCHEMBL2017978
DrugBank
ZINCZINC000084633124
PDB chain3tjp Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3tjp The Identification of 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine (NVP-BKM120) as a Potent, Selective and Orally Bioavailable Class I PI3 Kinase Inhibitor for the Treatment of Cancer
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M804 I879 E880 I881 V882 T886 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M563 I636 E637 I638 V639 T643 M710 I720 D721
Annotation score1
Binding affinityBindingDB: IC50=142nM
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:3tjp, PDBe:3tjp, PDBj:3tjp
PDBsum3tjp
PubMed
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]