Structure of PDB 5kae Chain A Binding Site BS01

Receptor Information
>5kae 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]
SQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLY
AMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQ
SFFTDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPA
LDEVRKEVSLWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRR
TSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVNLLL
IDHRFLLRRGEYVLHMWQISGSFNADKLTSATNPDKENSMSISILLDNPI
ALPKHVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPK
AYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSD
ENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLR
NKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQ
VIEMLQKVTLDIKSLSAVSSQVISQLKQKLENLQNSQLPESFRVPYDPGL
KAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQD
MLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKI
QQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFV
LGIGDRHNDNIMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKT
SPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIR
DALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID6RF
InChIInChI=1S/C27H25FN8O/c1-16(34-26-20(14-29)25(30)32-15-33-26)24-22(17-5-3-2-4-6-17)23(27(37)36-11-9-31-10-12-36)19-13-18(28)7-8-21(19)35-24/h2-8,13,15-16,31H,9-12H2,1H3,(H3,30,32,33,34)/t16-/m0/s1
InChIKeyQPRMAEKTXODJGJ-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5
CACTVS 3.385C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5
OpenEye OEToolkits 2.0.5CC(c1c(c(c2cc(ccc2n1)F)C(=O)N3CCNCC3)c4ccccc4)Nc5c(c(ncn5)N)C#N
OpenEye OEToolkits 2.0.5C[C@@H](c1c(c(c2cc(ccc2n1)F)C(=O)N3CCNCC3)c4ccccc4)Nc5c(c(ncn5)N)C#N
FormulaC27 H25 F N8 O
Name4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
ChEMBLCHEMBL4449576
DrugBank
ZINC
PDB chain5kae 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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PDB5kae Discovery and in vivo evaluation of the potent and selective PI3K-delta inhibitors AM-0687 and AM-1430
Resolution2.65 Å
Binding residue
(original residue number in PDB)		K802 V803 M804 P810 L811 W812 I831 I881 V882 T887 M953 I963
Binding residue
(residue number reindexed from 1)		K561 V562 M563 P569 L570 W571 I590 I640 V641 T646 M712 I722
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:5kae, PDBe:5kae, PDBj:5kae
PDBsum5kae
PubMed
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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