Structure of PDB 7jwz Chain A Binding Site BS01

Receptor Information
>7jwz Chain A (length=832) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDT
PPDPALDEVRKEECDRKFRVKIRGIDIPVLTDLTVFVEANIQHGQQVLCQ
RRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLLL
IDHRFLLRRGEYVLHMWQISFNADKLTSATNPDKENSMSISILLDNHPIA
EMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSS
VKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAV
QKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFL
FWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKV
TLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGA
LAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLIL
QILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQST
VGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIG
DRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQK
FQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVG
KNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHL
Ligand information
Ligand IDV7Y
InChIInChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
InChIKeyXUMALORDVCFWKV-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N
CACTVS 3.385C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6
ACDLabs 12.01Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5
OpenEye OEToolkits 2.0.7CC(C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N
CACTVS 3.385C[CH](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6
FormulaC30 H24 N8 O2
Name2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL3984425
DrugBankDB16296
ZINCZINC000584906867
PDB chain7jwz 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7jwz Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		K802 V803 M804 P810 W812 Y867 I879 E880 I881 V882 M953 I963
Binding residue
(residue number reindexed from 1)		K557 V558 M559 P565 W567 Y622 I634 E635 I636 V637 M708 I718
Annotation score1
Binding affinityBindingDB: IC50=2000nM,Kd=0.290000nM
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:7jwz, PDBe:7jwz, PDBj:7jwz
PDBsum7jwz
PubMed33661099
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]