Structure of PDB 4dk5 Chain A Binding Site BS01

Receptor Information
>4dk5 Chain A (length=834) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPP
DPALDEVRKEVSLWDCDRKFRVKIRGIDIPVLDLTVFVEANIQHGQQVLC
QRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGKVQLLYYVN
LLLIDHRFLLRRGEYVLHMWQISSFNADKLTSATNPDKENSMSISILLDN
PIALPKHMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAY
PKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDEN
VRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNK
RIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVI
EMLQKVTLDIKSLSADVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLK
AGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDM
LILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQ
QSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVL
GIGDRHNDNIMITETGNLFHIDFGHKERVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFL
Ligand information
Ligand ID0KO
InChIInChI=1S/C21H27N9O3S/c1-14-25-20(28-21(22)26-14)17-10-15(13-29-6-8-30(9-7-29)34(3,31)32)11-24-19(17)27-16-4-5-18(33-2)23-12-16/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)
InChIKeyRNTFRUPRTOCGJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N4CCN(Cc2cc(c1nc(nc(n1)N)C)c(nc2)Nc3ccc(OC)nc3)CC4)C
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N)c2cc(cnc2Nc3ccc(nc3)OC)CN4CCN(CC4)S(=O)(=O)C
CACTVS 3.370COc1ccc(Nc2ncc(CN3CCN(CC3)[S](C)(=O)=O)cc2c4nc(C)nc(N)n4)cn1
FormulaC21 H27 N9 O3 S
Name4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine
ChEMBLCHEMBL2165017
DrugBank
ZINCZINC000095554987
PDB chain4dk5 Chain A Residue 1204 [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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PDB4dk5 Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		K802 M804 A805 K833 D841 Y867 V882 K890 M953 I963 D964
Binding residue
(residue number reindexed from 1)		K560 M562 A563 K591 D599 Y625 V640 K648 M711 I721 D722
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,Ki=4nM
BindingDB: Ki=8nM
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:4dk5, PDBe:4dk5, PDBj:4dk5
PDBsum4dk5
PubMed22548365
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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