Structure of PDB 4ijp Chain B Binding Site BS01

Receptor Information
>4ijp Chain B (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WTDAEGYYRVNIGEVLDKRYNVYGYTGQGVFSNVVRARDNARANQEVAVK
IIRNNELMQKTGLKELEFLKKLNDADPDDKFHCLRLFRHFYHKQHLCLVF
EPLSMNLREVLKKYGKDVGLHIKAVRSYSQQLFLALKLLKRCNILHADIK
PDNILVNESKTILKLCDFGSASHVADNDITPYLVSRFYRAPEIIIGKSYD
YGIDMWSVGCTLYELYTGKILFPGKTNNHMLKLAMDLKGKMPNKMIRKGV
FKDQHFDQNLNFMYIEVDREKVTVMSTINPTKDLLADLIGCQRLPEDQRK
KVHQLKDLLDQILMLDPAKRISINQALQHAFIQE
Ligand information
Ligand ID1EH
InChIInChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26)
InChIKeySKAFXNGFXPGQIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccnc(Cl)c4)c2c1
ACDLabs 12.01O=C(c3sc(c2c1c(sc(C(=O)N)c1)ccc2)cc3)NCc4ccnc(Cl)c4
OpenEye OEToolkits 1.7.6c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4ccnc(c4)Cl
FormulaC20 H14 Cl N3 O2 S2
Name4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
ChEMBLCHEMBL5074567
DrugBank
ZINCZINC000095920691
PDB chain4ijp Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ijp Evaluation of Cancer Dependence and Druggability of PRP4 Kinase Using Cellular, Biochemical, and Structural Approaches.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T693 V701 R703 K717 L751 L770 S771 M772 E776 L822
Binding residue
(residue number reindexed from 1)		T26 V34 R36 K50 L84 L103 S104 M105 E109 L155
Annotation score1
Binding affinityMOAD: ic50=0.016uM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D815 K817 N820 D834 S852
Catalytic site (residue number reindexed from 1) D148 K150 N153 D167 S185
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0045292 mRNA cis splicing, via spliceosome

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ijp, PDBe:4ijp, PDBj:4ijp
PDBsum4ijp
PubMed24003220
UniProtQ13523|PRP4K_HUMAN Serine/threonine-protein kinase PRP4 homolog (Gene Name=PRP4K)

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