Structure of PDB 4fjy Chain A Binding Site BS01

Receptor Information
>4fjy Chain A (length=839) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDP
ALDEVRKETVSLWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQ
RRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNL
LLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNP
IALPKHQVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKH
PKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNF
SDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRG
LRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQ
VQVIEMLQKVTLDIKSLSAEDVSSQVISQLKQKLENLQNSQLPESFRVPY
DPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDD
LRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATT
IAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCV
ATFVLGIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSG
KKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIE
YIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFL
Ligand information
Ligand IDFJY
InChIInChI=1S/C29H29FN4O/c1-19-27(20-5-4-10-31-17-20)32-25-15-21(30)6-8-23(25)28(19)34-18-29(2,3)24-9-7-22(16-26(24)34)33-11-13-35-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3
InChIKeyIGGNGGDYLDZKTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C
ACDLabs 12.01Fc6ccc2c(nc(c1cccnc1)c(c2N5c4cc(N3CCOCC3)ccc4C(C)(C)C5)C)c6
CACTVS 3.370Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6
FormulaC29 H29 F N4 O
Name4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
ChEMBLCHEMBL2171920
DrugBank
ZINCZINC000095552713
PDB chain4fjy Chain A Residue 1204 [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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PDB4fjy Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
Resolution2.9 Å
Binding residue
(original residue number in PDB)		M804 P810 W812 K833 Y867 E880 V882 T886 T887 I963 D964
Binding residue
(residue number reindexed from 1)		M567 P573 W575 K596 Y630 E643 V645 T649 T650 I726 D727
Annotation score1
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:4fjy, PDBe:4fjy, PDBj:4fjy
PDBsum4fjy
PubMed22876881
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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