Structure of PDB 4kzc Chain A Binding Site BS01

Receptor Information
>4kzc Chain A (length=821) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKNCIFIVIHRSTTSQTIKVSPDDTPGAISFF
TQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALD
EVRKECDRKFRVKIRGIDIPVLTVFVEANIQHGQQVLCQRRTSPKPFTEE
VLWNVWLEFSIKIKDLPKGALLNLQIYCVRLLYYVNLLLIDHRFLLRRGE
YVLHMWQISGNADKLTSATNPDKENSMSISILLDNRAEMPNQLRKQLEAI
IATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTY
QLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLH
YLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRH
YQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYD
VSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKK
KPLWLEFKCADPTANETIGIIFKHGDDLRQDMLILQILRIMESIWETESL
DLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHW
LKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNL
FHIDFGHILGNERVPFVLTPDFLFVMGTSKTSPHFQKFQDICVKAYLALR
HHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQ
IEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID1UK
InChIInChI=1S/C15H12F3N5O/c1-8(24)21-12-7-23-6-9(2-3-13(23)22-12)10-4-11(15(16,17)18)14(19)20-5-10/h2-7H,1H3,(H2,19,20)(H,21,24)
InChIKeyTVUPSIBSWDXJGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1cn2cc(ccc2n1)c3cc(c(nc3)N)C(F)(F)F
CACTVS 3.370CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c3cc(c1ccc2nc(cn2c1)NC(=O)C)cnc3N
FormulaC15 H12 F3 N5 O
NameN-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide
ChEMBLCHEMBL2418954
DrugBank
ZINCZINC000095920958
PDB chain4kzc 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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PDB4kzc Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		W812 I831 K833 Y867 I879 I881 V882 A885 M953 I963 D964
Binding residue
(residue number reindexed from 1)		W554 I571 K573 Y607 I619 I621 V622 A625 M693 I703 D704
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.09,IC50=8.2nM
BindingDB: IC50=8.2nM
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:4kzc, PDBe:4kzc, PDBj:4kzc
PDBsum4kzc
PubMed23820386
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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