Structure of PDB 7jwe Chain A Binding Site BS01

Receptor Information
>7jwe Chain A (length=815) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPK
LYAMHPWVTSKPLPEYLWKKIANNCIFIVIHSQTIKVSPDDTPGAILQSF
FTQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPAL
DEVRKECDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLCQRRTSPKPF
TEEVLWNVWLEFSIKIKDLPKGALLNLQIYCQLLYYVNLLLIDHRFLLRR
GEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNAEMPNQLRKQLE
AIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAK
TYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDV
LHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQS
RHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEK
YDVSSQVISQLKQKLENLQNPESFRVPYDPGLKAGALAIEKCKVMASKKK
PLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETES
LDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNH
WLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGN
LFHIDFGHILRVPFVLTPDFLFVMGTTSPHFQKFQDICVKAYLALRHHTN
LLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVC
RDKGWTVQFNWFLHL
Ligand information
Ligand IDVL1
InChIInChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
InChIKeyDWZAEMINVBZMHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
CACTVS 3.385CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
ACDLabs 12.01C(N1CCC(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O
FormulaC32 H41 N9 O4
NameGedatolisib;
N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
ChEMBLCHEMBL592445
DrugBankDB11896
ZINCZINC000049757175
PDB chain7jwe 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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PDB7jwe Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		M804 D836 D837 D841 Y867 E880 I881 V882 M953 I963 D964 G966 H967 M1039
Binding residue
(residue number reindexed from 1)		M545 D577 D578 D582 Y608 E621 I622 V623 M694 I704 D705 G707 H708 M764
Annotation score1
Binding affinityBindingDB: IC50=6.0nM,Kd=24nM
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:7jwe, PDBe:7jwe, PDBj:7jwe
PDBsum7jwe
PubMed33661099
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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