Structure of PDB 4nfn Chain A Binding Site BS01

Receptor Information
>4nfn Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DILPANYVVKDRWKVLKKIGGGGFGEIYEAMDLLTRENVALKVESAQQPK
QVLKMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQ
PRGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRK
CYMLDFGLARQYTNTTGDVRPPRNVAGFRGTVRYASVNAHKNREMGRHDD
LWSLFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHLF
LDHIASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEKAG
Ligand information
Ligand ID2KC
InChIInChI=1S/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)
InChIKeyDBMRETDBROLHGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23
ACDLabs 12.01Brc1cc(cc(O)c1)Nc2ncnn3ccc(c23)CN4CCC(N)(C)CC4
OpenEye OEToolkits 1.7.6CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N
FormulaC19 H23 Br N6 O
Name3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
ChEMBLCHEMBL5193906
DrugBank
ZINCZINC000098208187
PDB chain4nfn 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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PDB4nfn The structure of human tau-tubulin kinase 1 both in the apo form and in complex with an inhibitor.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		I40 I48 A61 K63 E77 V105 M107 Q110 N159 D176
Binding residue
(residue number reindexed from 1)		I19 I27 A40 K42 E56 V84 M86 Q89 N138 D155
Annotation score1
Binding affinityMOAD: ic50=120nM
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:4nfn, PDBe:4nfn, PDBj:4nfn
PDBsum4nfn
PubMed24637750
UniProtQ5TCY1|TTBK1_HUMAN Tau-tubulin kinase 1 (Gene Name=TTBK1)

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