Structure of PDB 7jx0 Chain A Binding Site BS01

Receptor Information
>7jx0 Chain A (length=801) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPK
LYAMHPWVTSKPLPEYLWKKIANNCIFIVIHSQTIKVSPDDTPGAILQSF
FTQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPAL
DEVRKECDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTSPKPFT
EEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLLLIDHRFLLRR
GEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNAEMPNQLRKQLE
AIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAK
TYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDV
LHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQS
RHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSDVS
SQVISQLKQKLENLQNPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWL
EFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLC
LLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVFKDEVLNHWLKEKSPTE
EKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHI
RVPFVLTPDFLFVMGTTSPHFQKFQDICVKAYLALRHHTNLLIILFSMML
MTGMPTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWF
L
Ligand information
Ligand IDVLV
InChIInChI=1S/C20H26N4O3S/c1-12-17(15-8-6-14(7-9-15)13(2)25)28-19(22-12)23-18(27)21-11-10-16(26)24-20(3,4)5/h6-9H,10-11H2,1-5H3,(H,24,26)(H2,21,22,23,27)
InChIKeyIUPXLLWDLOWEBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2)=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)NCCC(=O)NC(C)(C)C)c2ccc(cc2)C(=O)C
CACTVS 3.385CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C
FormulaC20 H26 N4 O3 S
NameN~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide
ChEMBLCHEMBL2069328
DrugBank
ZINCZINC000043169747
PDB chain7jx0 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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PDB7jx0 Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		W812 T827 G829 I831 Y867 I879 E880 I881 V882 D884 M953 I963
Binding residue
(residue number reindexed from 1)		W549 T564 G566 I568 Y604 I616 E617 I618 V619 D621 M685 I695
Annotation score1
Binding affinityBindingDB: Ki=88nM
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:7jx0, PDBe:7jx0, PDBj:7jx0
PDBsum7jx0
PubMed33661099
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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