Structure of PDB 7jxx Chain A Binding Site BS01

Receptor Information
>7jxx Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DILPANYVVKDRWKVLKKIGGGFGEIYEAMDLLTRENVALKVESAQQPKQ
VLKMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQP
RGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRKC
YMLDFGLARQYTNTDVRPPRNVAGFRGTVRYASVNAHKNREMGRHDDLWS
LFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHLFLDH
IASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEK
Ligand information
Ligand IDVP7
InChIInChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
InChIKeyDGLFSNZWRYADFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4
CACTVS 3.385CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O
FormulaC20 H20 N4 O
Name4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
ChEMBLCHEMBL2334586
DrugBank
ZINCZINC000095589024
PDB chain7jxx Chain A Residue 401 [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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PDB7jxx Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		I48 A61 K63 E77 M107 Q110 D176 F177
Binding residue
(residue number reindexed from 1)		I26 A39 K41 E55 M85 Q88 D154 F155
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7jxx, PDBe:7jxx, PDBj:7jxx
PDBsum7jxx
PubMed33944571
UniProtQ5TCY1|TTBK1_HUMAN Tau-tubulin kinase 1 (Gene Name=TTBK1)

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