Structure of PDB 6pk6 Chain A Binding Site BS01

Receptor Information
>6pk6 Chain A (length=338) 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
FKDQHFDQNLNFMYIEVDKVTEREKVTVMSTINPTKDLLADLIGCQRLPE
DQRKKVHQLKDLLDQILMLDPAKRISINQALQHAFIQE
Ligand information
Ligand IDOND
InChIInChI=1S/C21H17N3O2S2/c22-15-6-2-1-4-12(15)11-24-21(26)18-9-8-17(27-18)13-5-3-7-16-14(13)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
InChIKeyUQZFCZAYARDQIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccccc4N)c2c1
ACDLabs 12.01C(N)(c4cc3c(c1ccc(s1)C(NCc2c(cccc2)N)=O)cccc3s4)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N)N
FormulaC21 H17 N3 O2 S2
Name4-(5-{[(2-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
ChEMBLCHEMBL5186861
DrugBank
ZINC
PDB chain6pk6 Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pk6 to be published
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T693 G694 Q695 V701 K717 F767 L770 E776 L822 D834
Binding residue
(residue number reindexed from 1)		T26 G27 Q28 V34 K50 F100 L103 E109 L155 D167
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6pk6, PDBe:6pk6, PDBj:6pk6
PDBsum6pk6
PubMed
UniProtQ13523|PRP4K_HUMAN Serine/threonine-protein kinase PRP4 homolog (Gene Name=PRP4K)

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