Structure of PDB 7q8y Chain B Binding Site BS01

Receptor Information
>7q8y Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQQ
PKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRR
SQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTC
RKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRH
DDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFS
IFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK
Ligand information
Ligand ID9IV
InChIInChI=1S/C18H13ClN4O/c19-15-3-1-2-4-16(15)24-13-7-5-12(6-8-13)23-18-14-9-10-20-17(14)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKeyNHZNMMAEOYALKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccccc1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)Cl
FormulaC18 H13 Cl N4 O
Name~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL5200069
DrugBank
ZINC
PDB chain7q8y Chain B Residue 303 [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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PDB7q8y TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		I35 C78 M94 Q97 N100 S145
Binding residue
(residue number reindexed from 1)		I29 C72 M88 Q91 N94 S139
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7q8y, PDBe:7q8y, PDBj:7q8y
PDBsum7q8y
PubMed34978799
UniProtQ6IQ55|TTBK2_HUMAN Tau-tubulin kinase 2 (Gene Name=TTBK2)

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