Structure of PDB 4fad Chain A Binding Site BS01

Receptor Information
>4fad 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
ILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEESLWDCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQ
VLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYV
NLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLD
NIALPRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKA
YPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDE
NVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRN
KRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQV
IEMLQKVTLDIKSLSSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAG
ALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLI
LQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQS
TVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGI
GDRHNDNIMITETGNLFHIDFGHILGNYVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand ID0TB
InChIInChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)
InChIKeyYJFBSFMYXTWDGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC
OpenEye OEToolkits 1.7.6Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4
CACTVS 3.370COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
FormulaC18 H19 F N6 O2
Name2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL2057736
DrugBank
ZINCZINC000084671891
PDB chain4fad 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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PDB4fad Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M804 I831 K833 D841 Y867 I879 E880 I881 V882 M953 D964
Binding residue
(residue number reindexed from 1)		M560 I587 K589 D597 Y623 I635 E636 I637 V638 M709 D720
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4fad, PDBe:4fad, PDBj:4fad
PDBsum4fad
PubMed22749419
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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