Structure of PDB 7q90 Chain A Binding Site BS01

Receptor Information
>7q90 Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQ
QPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLR
RSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPST
CRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGR
HDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEF
SIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK
Ligand information
Ligand ID9IS
InChIInChI=1S/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)
InChIKeyBDYNACMDWPBSRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
FormulaC19 H16 N4 O2
Name~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL5193488
DrugBank
ZINC
PDB chain7q90 Chain A Residue 302 [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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PDB7q90 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 L96 Q97 N100 D103 S145 L162
Binding residue
(residue number reindexed from 1)		I30 C73 M89 L91 Q92 N95 D98 S140 L157
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:7q90, PDBe:7q90, PDBj:7q90
PDBsum7q90
PubMed34978799
UniProtQ6IQ55|TTBK2_HUMAN Tau-tubulin kinase 2 (Gene Name=TTBK2)

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