Structure of PDB 3anr Chain B Binding Site BS01

Receptor Information
>3anr Chain B (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQ
EWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRN
HLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELS
IIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEV
LLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPA
HILDQAPKARKFFEKLPDGTWNLKKTYKPPGTRKLHNILGVETGGPGGRR
AGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDHRM
InChIInChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
InChIKeyBXNJHAXVSOCGBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC
CACTVS 3.341COc1ccc2c([nH]c3c(C)nccc23)c1
ACDLabs 10.04n3ccc2c1c(cc(OC)cc1)nc2c3C
FormulaC13 H12 N2 O
Name7-METHOXY-1-METHYL-9H-BETA-CARBOLINE;
7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL;
HARMINE
ChEMBLCHEMBL269538
DrugBankDB07919
ZINCZINC000018847046
PDB chain3anr Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3anr Development of a novel selective inhibitor of the Down syndrome-related kinase Dyrk1A
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A186 K188 F238 M240 L241 L294 V306 D307
Binding residue
(residue number reindexed from 1)		A54 K56 F106 M108 L109 L162 V174 D175
Annotation score1
Binding affinityBindingDB: IC50=80nM,Ki=33nM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D155 K157 N160 D175 S192
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:3anr, PDBe:3anr, PDBj:3anr
PDBsum3anr
PubMed20981014
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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