Structure of PDB 6t6a Chain A Binding Site BS01

Receptor Information
>6t6a Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEW
VAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHL
CLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSII
HCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLL
GMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHI
LDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGP
GGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDMLW
InChIInChI=1S/C13H8ClNO/c14-9-5-3-4-8-12-10(15-13(8)9)6-1-2-7-11(12)16/h1-7,15H
InChIKeyBBOUTVQTMMUARP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c3c([nH]c2c(c1)Cl)C=CC=CC3=O
CACTVS 3.385Clc1cccc2c1[nH]c3C=CC=CC(=O)c23
FormulaC13 H8 Cl N O
Name4-chloranyl-5~{H}-cyclohepta[b]indol-10-one
ChEMBLCHEMBL5186380
DrugBank
ZINC
PDB chain6t6a Chain A Residue 507 [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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PDB6t6a [ b ]-Annulated Halogen-Substituted Indoles as Potential DYRK1A Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F170 A186
Binding residue
(residue number reindexed from 1)		F36 A52
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,IC50=0.20uM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D153 K155 N158 D173 S190
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:6t6a, PDBe:6t6a, PDBj:6t6a
PDBsum6t6a
PubMed31766108
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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