Structure of PDB 4fhj Chain A Binding Site BS01

Receptor Information
>4fhj Chain A (length=819) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPK
LYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAI
LQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTP
PDPALDEVRKECDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRT
SPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLLLIDH
RFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDNEMPNQL
RKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQ
EIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESL
EDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRS
EIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKS
LKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVM
ASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESI
WETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNAFKDEV
LNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITE
TGNLFHIDFGHIKERVPFVLTPDFLFVMGTSKTSPHFQKFQDICVKAYLA
LRHHTNLLIILFSMMLMTGMSKEDIEYIRDALTVGKNEEDAKKYFLDQIE
VCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID0TZ
InChIInChI=1S/C14H13N9/c1-8-17-12(21-14(15)18-8)11-13(19-9-5-6-16-22-9)20-10-4-2-3-7-23(10)11/h2-7H,1H3,(H2,16,19,22)(H2,15,17,18,21)
InChIKeyOEQWYIZFUDGMEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1nc(N)nc(n1)c2n3ccccc3nc2Nc4[nH]ncc4
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N)c2c(nc3n2cccc3)Nc4ccn[nH]4
ACDLabs 12.01n2c1ccccn1c(c2Nc3ccnn3)c4nc(nc(n4)N)C
FormulaC14 H13 N9
Name3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine
ChEMBLCHEMBL2172637
DrugBank
ZINCZINC000095553846
PDB chain4fhj 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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PDB4fhj Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M804 I831 K833 Y867 I879 E880 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M550 I577 K579 Y613 I625 E626 V628 M697 I707 D708
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:4fhj, PDBe:4fhj, PDBj:4fhj
PDBsum4fhj
PubMed22765895
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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