Structure of PDB 4d2s Chain A Binding Site BS01

Receptor Information
>4d2s Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AANECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADN
QTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSW
LKKKIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLID
FGIATVNYMPPEAIKDMSPKSDVWSLGCILYYMTYGKTPFQQIINQISKL
HAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQI
Ligand information
Ligand IDDYK
InChIInChI=1S/C24H26N6O2/c1-30-11-7-16(8-12-30)32-17-3-4-21(23(13-17)31-2)29-24-26-10-6-20(28-24)19-14-27-22-15-25-9-5-18(19)22/h3-6,9-10,13-16,27H,7-8,11-12H2,1-2H3,(H,26,28,29)
InChIKeyFTZQWKAIKYEWPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45
ACDLabs 12.01O(c4ccc(Nc3nc(c2c1ccncc1nc2)ccn3)c(OC)c4)C5CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5
FormulaC24 H26 N6 O2
NameN-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
ChEMBLCHEMBL3421972
DrugBank
ZINCZINC000231374352
PDB chain4d2s Chain A Residue 1794 [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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PDB4d2s Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I531 V539 K553 G605 N606 I607 D608 S611 L654 I663
Binding residue
(residue number reindexed from 1)		I19 V27 K41 G93 N94 I95 D96 S99 L140 I149
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D133 K135 N138 D150 T155
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4d2s, PDBe:4d2s, PDBj:4d2s
PDBsum4d2s
PubMed25738750
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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