Structure of PDB 4ps7 Chain A Binding Site BS01

Receptor Information
>4ps7 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 ID2WJ
InChIInChI=1S/C14H11N3OS/c1-9(18)16-14-17-12-5-4-10(7-13(12)19-14)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18)
InChIKeyIRENWYOEYVTIRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2ccc(cc2s1)c3cccnc3
CACTVS 3.385CC(=O)Nc1sc2cc(ccc2n1)c3cccnc3
ACDLabs 12.01O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C
FormulaC14 H11 N3 O S
NameN-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
ChEMBLCHEMBL2418961
DrugBank
ZINCZINC000096283501
PDB chain4ps7 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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PDB4ps7 Structural Basis for Isoform Selectivity in a Class of Benzothiazole Inhibitors of Phosphoinositide 3-Kinase gamma.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		W812 I831 Y867 I879 V882 I963 D964
Binding residue
(residue number reindexed from 1)		W576 I595 Y631 I643 V646 I727 D728
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.41,Ki=39nM
BindingDB: Ki=39nM
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
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Biological Process
External links
PDB RCSB:4ps7, PDBe:4ps7, PDBj:4ps7
PDBsum4ps7
PubMed24754609
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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