Structure of PDB 4xz4 Chain A Binding Site BS01

Receptor Information
>4xz4 Chain A (length=843) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMAKQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVV
LDTPPDPALDEVRKEEWCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQH
GQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCRLLY
YVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISIL
LDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHP
KAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFS
DENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGL
RNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQV
QVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVP
YDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGD
DLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDAT
TIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYC
VATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSG
KKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIE
YIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID456
InChIInChI=1S/C13H15N5O2S/c1-8(19)15-13-16-9-3-4-18(7-10(9)21-13)11-5-14-6-12(17-11)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16,19)
InChIKeyYGHXBCAMJWBJDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)Nc1nc2c(s1)CN(CC2)c3cncc(n3)OC
ACDLabs 12.01O=C(Nc1nc3c(s1)CN(c2nc(OC)cnc2)CC3)C
CACTVS 3.385COc1cncc(n1)N2CCc3nc(NC(C)=O)sc3C2
FormulaC13 H15 N5 O2 S
NameN-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
ChEMBLCHEMBL3586670
DrugBank
ZINCZINC000068245414
PDB chain4xz4 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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PDB4xz4 Structure of PI3K gamma in complex with an inhibitor
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W812 I831 I879 I881 V882 A885 D964
Binding residue
(residue number reindexed from 1)		W576 I595 I643 I645 V646 A649 D728
Annotation score1
Binding affinityBindingDB: Ki=0.017000nM
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:4xz4, PDBe:4xz4, PDBj:4xz4
PDBsum4xz4
PubMed
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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