Structure of PDB 2chx Chain A Binding Site BS01

Receptor Information
>2chx Chain A (length=842) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGA
ILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEEWCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHG
QQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCRLLYY
VNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILL
DNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPK
AYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSD
ENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLR
NKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQ
VIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPY
DPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDD
LRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATT
IAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCV
ATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGK
KTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEY
IRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID090
InChIInChI=1S/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1
InChIKeyGLZPAFCYKOIQQZ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC
OpenEye OEToolkits 1.5.0COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4
ACDLabs 10.04O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4
FormulaC18 H16 N5 O3
NameN-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE;
N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE;
PIK-90
ChEMBL
DrugBank
ZINCZINC000016052697
PDB chain2chx Chain A Residue 2093 [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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PDB2chx A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W812 I831 K833 Y867 I879 E880 V882 M953 I963 D964 L1092
Binding residue
(residue number reindexed from 1)		W575 I594 K596 Y630 I642 E643 V645 M716 I726 D727 L842
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,IC50=18nM
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:2chx, PDBe:2chx, PDBj:2chx
PDBsum2chx
PubMed16647110
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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