Structure of PDB 2a4z Chain A Binding Site BS01

Receptor Information
>2a4z Chain A (length=812) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDP
KLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHSQTIKVSPDDTPGAILQS
FFTEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDP
ALDEVRKECDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTSPKP
FTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRR
GEYVLHMWQISFNADKLTSATNPDKENSMSISILLDNYCHPIARAEMPNQ
LRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQ
QEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLES
LEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLR
SEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIK
SLVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKP
LWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESL
DLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHW
LKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNL
FHIDFERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTN
LLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVC
RDKGWTVQFNWF
Ligand information
Ligand IDBYM
InChIInChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-
InChIKeySRLVNYDXMUGOFI-YWEYNIOJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1\C=C/3\C(=O)NC(=O)S3)OC(O2)(F)F
CACTVS 3.341FC1(F)Oc2ccc(cc2O1)C=C3SC(=O)NC3=O
CACTVS 3.341FC1(F)Oc2ccc(cc2O1)/C=C/3SC(=O)NC/3=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1C=C3C(=O)NC(=O)S3)OC(O2)(F)F
ACDLabs 10.04O=C1C(\SC(=O)N1)=C\c3ccc2OC(F)(F)Oc2c3
FormulaC11 H5 F2 N O4 S
Name(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE
ChEMBLCHEMBL1231533
DrugBankDB07503
ZINCZINC000033821235
PDB chain2a4z 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

[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]
PDB2a4z Blockade of PI3Kgamma suppresses joint inflammation and damage in mouse models of rheumatoid arthritis
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K833 Y867 I879 V882 M953 I963 D964
Binding residue
(residue number reindexed from 1)		K573 Y607 I619 V622 M693 I703 D704
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.60,IC50=0.250uM
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:2a4z, PDBe:2a4z, PDBj:2a4z
PDBsum2a4z
PubMed16127437
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

[Back to BioLiP]