Structure of PDB 6c1s Chain A Binding Site BS01

Receptor Information
>6c1s Chain A (length=826) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPD
PALDEVRKECDRKFRVKIRGIDIPVLTDLTVFVEANIQHGQQVLCQRRTS
PKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLLLIDHR
FLLRRGEYVLHMWQISGSFNADKLTSATNPDKENSMSISILLDNRAEMPN
QLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWG
QQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLE
SLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFL
RSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDI
KSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIE
KCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILR
IMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNT
FKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDN
IMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDI
CVKAYLALRHHTNLLIILFSMMLMTGMPTSKEDIEYIRDALTVGKNEEDA
KKYFLDQIEVCRDKGWTVQFNWFLHL
Ligand information
Ligand IDEFV
InChIInChI=1S/C19H16N6O3/c1-27-17-7-12(8-21-18(17)28-2)15-4-3-14-16(23-15)11-25(19(14)26)13-9-22-24(10-13)6-5-20/h3-4,7-10H,6,11H2,1-2H3
InChIKeyGJYZEKGSGNPMLK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(cnc1OC)c2ccc3c(n2)CN(C3=O)c4cnn(c4)CC#N
ACDLabs 12.01COc1c(ncc(c1)c3ccc2C(N(Cc2n3)c4cn(nc4)CC#N)=O)OC
CACTVS 3.385COc1cc(cnc1OC)c2ccc3C(=O)N(Cc3n2)c4cnn(CC#N)c4
FormulaC19 H16 N6 O3
Name{4-[2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-1H-pyrazol-1-yl}acetonitrile
ChEMBLCHEMBL4127784
DrugBank
ZINC
PDB chain6c1s 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]
PDB6c1s Design and Synthesis of a Novel Series of Orally Bioavailable, CNS-Penetrant, Isoform Selective Phosphoinositide 3-Kinase gamma (PI3K gamma ) Inhibitors with Potential for the Treatment of Multiple Sclerosis (MS).
Resolution2.31 Å
Binding residue
(original residue number in PDB)		W812 I831 K833 D841 Y867 I879 I881 V882 A885 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W563 I582 K584 D592 Y618 I630 I632 V633 A636 M702 I712 D713
Annotation score1
Binding affinityMOAD: Ki=0.004uM
PDBbind-CN: -logKd/Ki=8.52,Ki=3nM
BindingDB: Ki=3.0nM
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:6c1s, PDBe:6c1s, PDBj:6c1s
PDBsum6c1s
PubMed29847724
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]