Structure of PDB 7kke Chain A Binding Site BS01

Receptor Information
>7kke Chain A (length=842) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRD
PKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPG
AILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHV
VLDTPPDPALDEVRKETVSLWDCDRKFRVKIRGIDIPVTDLTVFVEANIQ
HGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQL
LYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSIS
ILLDNPIALPKEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLK
HPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCN
FSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKR
GLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQ
QVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFR
VPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTNETIGIIFKHGDD
LRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATT
IAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCV
ATFVLGIGDRHNDNIMITETGNLFHIDFGHIERVPFVLTPDFLFVMGTSG
KKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIE
YIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV
Ligand information
Ligand IDWJV
InChIInChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)
InChIKeyLLAXZOBGRHVCCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2
CACTVS 3.385Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
ACDLabs 12.01Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2
FormulaC20 H26 N4 O2 S
NameN-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
ChEMBLCHEMBL4753474
DrugBank
ZINC
PDB chain7kke 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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PDB7kke Discovery of a Novel Series of Potent and Selective Alkynylthiazole-Derived PI3K gamma Inhibitors.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		W812 I831 K833 E880 I881 V882 K883 D884 A885 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W578 I594 K596 E643 I644 V645 K646 D647 A648 M716 I726 D727
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:7kke, PDBe:7kke, PDBj:7kke
PDBsum7kke
PubMed33488974
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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