Structure of PDB 7z75 Chain A Binding Site BS01

Receptor Information
>7z75 Chain A (length=827) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQNDEVAAFCQSIMKLKTKFPYTDHCTNPGYLLSPVTVQRASVKVSIEI
EGLQLPVTFTCDVSSTVEIIIMQALCWVHDDLNQVDVGSYILKVCGQEEV
LQNNHCLGSHEHIQNCRKWDTEIKLQLLTLSAMCQNLARTAEDDEAPVDL
NRNIKEAWTATEQLQFTVYAAHGISSNWVSNYEKYYLICSLSHNGKDLFK
PIQSKKVGTYKNAAYLIKWDELIIFPIQISQLPLESVLHLTLFGVLNQSG
PEALGKVSLTLFDFKRFLTCGTKLAYLWTVMERIVLQVDFPSPAFDIIYT
SPQIDRNIIQDKLETLESDIKGKLLDIIHRDSSFGLSKEDKVFLWENRYY
CLKHPNCLPKILASAPNWKWANLAKTYSLLHQWPPLCPLAALELLDAKFA
DQEVRSLAVSWMEAISDDELADLLPQFVQALKYEIYLNSSLVRFLLSRAL
GNIQIAHSLYWLLKDALHDTHFGSRYEHVLGALLSVGGKGLREELSKQMK
LVQLLGGVAEKVRQASGSTRQVVLQKSMERVQSFFLRNKCRLPLKPSLVA
KELNIKSCSFFSSNAMPLKVTMVNADPLGEEINVMFKVGEDLRQDMLALQ
MIKIMDKIWLKEGLDLRMVIFRCLSTGRDRGMVELVPASDTLRKIQVEYG
VTGSFKDKPLAEWLRKYNPSEEEYEKASENFIYSCAGCCVATYVLGICDR
HNDNIMLRSTGHMFHIDFGKFLGHAAPFVLTSDMAYVINGGEKPTIRFQL
FVDLCCQAYNLIRKQTNLFLNLLSLMIPSGLPELTSIQDLKYVRDALQPQ
TTDAEATIFFTRLIESSLGSIATKFNF
Ligand information
Ligand IDIG3
InChIInChI=1S/C26H23N7O4S3/c1-40(36,37)32-19-9-5-8-18(14-19)20-15-38-25(29-20)30-21(34)16-39-26-31-23-22(27-11-12-28-23)24(35)33(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15,32H,10,13,16H2,1H3,(H,29,30,34)
InChIKeyZQUVBPXCXCKORU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3=Nc4c(nccn4)C(=O)N3CCc5ccccc5
CACTVS 3.385C[S](=O)(=O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4C(=O)N3CCc5ccccc5)n2
FormulaC26 H23 N7 O4 S3
Name~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
ChEMBL
DrugBank
ZINC
PDB chain7z75 Chain A Residue 1101 [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]
PDB7z75 Development of selective inhibitors of phosphatidylinositol 3-kinase C2 alpha.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		K738 N752 M754 F790 E803 L804 V805 P806 S808 M875 I885
Binding residue
(residue number reindexed from 1)		K569 N583 M585 F621 E634 L635 V636 P637 S639 M706 I716
Annotation score1
Enzymatic activity
Enzyme Commision number 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
GO:0016303 1-phosphatidylinositol-3-kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7z75, PDBe:7z75, PDBj:7z75
PDBsum7z75
PubMed36109648
UniProtQ61194|P3C2A_MOUSE Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (Gene Name=Pik3c2a)

[Back to BioLiP]