Structure of PDB 6uip Chain C Binding Site BS01

Receptor Information
>6uip Chain C (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KERKVYNDGYDDDNYDYIVKNGEKYEIDSLIGKGSFGQVVKAYDWVAIKI
IKNKKAFLNQAQIEVRLLELMNKHIVHRHFMFRNHLCLVFEMLSYNLYDL
LRNTNFRGVSLNLTRKFAQQMCTALLFLATPIIHCDLKPENILLCNPKRS
AIKIVDFGYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPL
FSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTRE
YKPPGTRKLHNILGVETGGPGGRRVADYLKFKDLILRMLDYDPKTRIQPY
YALQHS
Ligand information
Ligand IDQ8J
InChIInChI=1S/C24H30N6O2/c1-2-28-9-11-29(12-10-28)24(31)27-23-15-18(3-8-26-23)21-17-30(19-5-13-32-14-6-19)22-16-25-7-4-20(21)22/h3-4,7-8,15-17,19H,2,5-6,9-14H2,1H3,(H,26,27,31)
InChIKeySAZIAQSVBIWIDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccnc4)C5CCOCC5
CACTVS 3.385CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35
ACDLabs 12.01C(N1CCN(CC1)C(=O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C
FormulaC24 H30 N6 O2
Name4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide
ChEMBLCHEMBL4636064
DrugBank
ZINC
PDB chain6uip Chain C Residue 501 [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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PDB6uip Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		I165 A186 K188 F238 E239 L241 N292 L294 V306 D307
Binding residue
(residue number reindexed from 1)		I31 A47 K49 F90 E91 L93 N141 L143 V155 D156
Annotation score1
Binding affinityBindingDB: IC50=6.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D136 K138 N141 D156 S164
Enzyme Commision number 2.7.11.23: [RNA-polymerase]-subunit kinase.
2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0046777 protein autophosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6uip, PDBe:6uip, PDBj:6uip
PDBsum6uip
PubMed32077280
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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