Structure of PDB 3pre Chain A Binding Site BS01

Receptor Information
>3pre Chain A (length=839) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMADFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLD
TPPDPALDEVRKEESLWDCDRKFRVKIRGIDIPVLLTVFVEANIQHGQQV
LCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVN
LLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDN
IALPRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAY
PKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDEN
VRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNK
RIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVI
EMLQKVTLDIKSLSSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGA
LAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLIL
QILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQST
VGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIG
DRHNDNIMITETGNLFHIDFGHILGNYRVPFVLTPDFLFVMGTSGKKTSP
HFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDA
LTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVLG
Ligand information
Ligand ID3RE
InChIInChI=1S/C18H22N6O2/c1-10-13-9-14(15-7-8-20-23-15)17(25)24(16(13)22-18(19)21-10)11-3-5-12(26-2)6-4-11/h7-9,11-12H,3-6H2,1-2H3,(H,20,23)(H2,19,21,22)/t11-,12-
InChIKeyUDXSDTPXGCELRI-HAQNSBGRSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CO[CH]1CC[CH](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
CACTVS 3.370CO[C@@H]1CC[C@H](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC
ACDLabs 12.01O=C2N(c1nc(nc(c1C=C2c3nncc3)C)N)C4CCC(OC)CC4
FormulaC18 H22 N6 O2
Name2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL1614778
DrugBank
ZINC
PDB chain3pre Chain A Residue 101 [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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PDB3pre Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		Y867 E880 I881 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		Y622 E635 I636 V637 M708 I718 D719
Annotation score1
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:3pre, PDBe:3pre, PDBj:3pre
PDBsum3pre
PubMed21269826
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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