Structure of PDB 4ful Chain A Binding Site BS01

Receptor Information
>4ful Chain A (length=832) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPK
LYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAI
LQSFFTKMDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTP
PDPALDEVRKECDRKFRVKIRGIDIPVLLTVFVEANIQHGQQVLCQRRTS
PKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCKVRLLYYVNLLLIDH
RFLLRRGEYVLHMWQISFNADKLTSATNPDKENSMSISILLDNYCHPVRA
EMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSS
VKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAV
QKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFL
FWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKV
TLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGA
LAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLIL
QILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQST
VGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIG
DRHNDNIMITETGNLFHIDFGHIRVPFVLTPDFLFVMGTSKTSPHFQKFQ
DICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKN
EEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
Ligand information
Ligand ID0VU
InChIInChI=1S/C22H23N5O3S/c23-31(29,30)19-9-7-18(8-10-19)25-22-24-12-11-20(26-22)16-5-4-6-17(15-16)21(28)27-13-2-1-3-14-27/h4-12,15H,1-3,13-14H2,(H2,23,29,30)(H,24,25,26)
InChIKeyAMGRGTYETFMYTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)N2CCCCC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cccc(c3)C(=O)N4CCCCC4)cc1
ACDLabs 12.01O=C(c3cccc(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)N)c3)N4CCCCC4
FormulaC22 H23 N5 O3 S
Name4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}amino)benzenesulfonamide
ChEMBLCHEMBL2158842
DrugBank
ZINCZINC000095580584
PDB chain4ful Chain A Residue 1201 [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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PDB4ful Identification of pyrimidine derivatives as hSMG-1 inhibitors.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		M804 W812 K833 Y867 I879 E880 I881 V882 A885 K890 M953 I963
Binding residue
(residue number reindexed from 1)		M559 W567 K588 Y622 I634 E635 I636 V637 A640 K645 M708 I718
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:4ful, PDBe:4ful, PDBj:4ful
PDBsum4ful
PubMed23021994
UniProtP48736|PK3CG_HUMAN Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Gene Name=PIK3CG)

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