Structure of PDB 4fhk Chain A Binding Site BS01

Receptor Information
>4fhk 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 ID0U0
InChIInChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)
InChIKeyABQRVDGZZXHLLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5
OpenEye OEToolkits 1.7.6Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5
ACDLabs 12.01n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
FormulaC18 H15 N11
Name3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
ChEMBLCHEMBL2172630
DrugBank
ZINCZINC000095554109
PDB chain4fhk 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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PDB4fhk Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		M804 W812 I831 K833 Y867 I879 V882 A885 M953 I963 D964
Binding residue
(residue number reindexed from 1)		M550 W558 I577 K579 Y613 I625 V628 A631 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:4fhk, PDBe:4fhk, PDBj:4fhk
PDBsum4fhk
PubMed22765895
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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