Structure of PDB 6pjj Chain B Binding Site BS01

Receptor Information
>6pjj Chain B (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YYRVNIGEVLDKRYNVYGYTGQFSNVVRARDNARANQEVAVKIIRNNELM
QKTGLKELEFLKKLNDADPDDKFHCLRLLRHFYHKQHLCLVFEPLSMNLR
EVLKKYGKDVGLHIKAVRSYSQQLFLALKLLKRCNILHADIKPDNILVNE
SKTILKLCDFGSASHVADNDITPYLFSRFYRAPEIIIGKSYDYGIDMWSV
GCTLYELYTGKILFPGKTNNHMLKLAMDLKGKMPNKMIRKGVFKDQHFDQ
NLNFMYIEVEREKVTVMSTINPTKDLLADLIGCQRLPEDQRKKVHQLKDL
LDQILMLDPAKRISINQALQHAFIQE
Ligand information
Ligand IDOCJ
InChIInChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
InChIKeySDZHQRUPXPKDOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc(s4)C(N)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)N)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N
CACTVS 3.385NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1
FormulaC21 H17 N3 O2 S2
Name4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
ChEMBLCHEMBL5191496
DrugBank
ZINC
PDB chain6pjj 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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PDB6pjj to be published
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T693 V701 A715 K717 F767 L770 N773 E776 L822 C833 D834
Binding residue
(residue number reindexed from 1)		T20 V26 A40 K42 F92 L95 N98 E101 L147 C158 D159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D815 K817 N820 D834 S852
Catalytic site (residue number reindexed from 1) D140 K142 N145 D159 S177
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6pjj, PDBe:6pjj, PDBj:6pjj
PDBsum6pjj
PubMed
UniProtQ13523|PRP4K_HUMAN Serine/threonine-protein kinase PRP4 homolog (Gene Name=PRP4K)

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