Structure of PDB 4fjz Chain A Binding Site BS01

Receptor Information
>4fjz Chain A (length=822) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLY
AMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQ
SFDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALD
EVRKEDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRTSPKPF
TEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNLLLIDHRFL
LRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNIALPKAEMP
NQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKW
GQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKL
ESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWF
LRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLD
IKSLSADVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKC
KVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIM
ESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGAFKD
EVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMI
TETGNLFHIDFGHKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKA
YLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKK
YFLDQIEVCRDKGWTVQFNWFL
Ligand information
Ligand ID4FJ
InChIInChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3
InChIKeyJZYCUVQYCHLFBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(CCOCC4)C5)N6CCOCC6)C)c7
OpenEye OEToolkits 1.7.6Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7
CACTVS 3.370Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7
FormulaC30 H30 F N5 O2
Name1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
ChEMBLCHEMBL2171931
DrugBank
ZINCZINC000095554516
PDB chain4fjz Chain A Residue 1205 [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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PDB4fjz Discovery and in Vivo Evaluation of Dual PI3K-beta/delta inhibitors
Resolution3.0 Å
Binding residue
(original residue number in PDB)		M804 P810 W812 K833 E880 I881 V882 T887 K890 I963 D964
Binding residue
(residue number reindexed from 1)		M553 P559 W561 K582 E629 I630 V631 T636 K639 I709 D710
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.29,Ki=509nM
BindingDB: Ki=509nM
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:4fjz, PDBe:4fjz, PDBj:4fjz
PDBsum4fjz
PubMed22876881
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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