Structure of PDB 2chz Chain A Binding Site BS01

Receptor Information
>2chz 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
ILQSFFTKMAKDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVL
DTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQ
QVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVN
LLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDN
HPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAY
PKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDEN
VRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNK
RIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVI
EMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDP
GLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLR
QDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIA
KIQQSTVGNTGFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATF
VLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTS
PHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRD
ALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID093
InChIInChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
InChIKeyJFVNFXCESCXMBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C
OpenEye OEToolkits 1.5.0CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl
CACTVS 3.341CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C
FormulaC14 H16 Cl N3 O4 S2
NameN-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE;
PIK-93;
N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE
ChEMBLCHEMBL1229535
DrugBankDB06836
ZINCZINC000003817546
PDB chain2chz 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

[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]
PDB2chz A Pharmacological Map of the Pi3-K Family Defines a Role for P110Alpha in Signaling
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W812 I831 Y867 I879 V882 M953 I963 D964 L1092
Binding residue
(residue number reindexed from 1)		W573 I592 Y628 I640 V643 M713 I723 D724 L839
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,IC50=16nM
BindingDB: IC50=16nM,Ki=7.0nM
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:2chz, PDBe:2chz, PDBj:2chz
PDBsum2chz
PubMed16647110
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]