Structure of PDB 4btm Chain A Binding Site BS01

Receptor Information
>4btm Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADILPANYVVKDRWKVLKKIGGGGFGEIYEAMDLLTRENVALKVESAQQP
KQVLKMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRS
QPRGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYR
KCYMLDFGLARQYTNTTGDVRPPRNVAGFRGTVRYASVNAHKNREMGRHD
DLWSLFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHL
FLDHIASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEK
Ligand information
Ligand IDF8E
InChIInChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyYHDDNFHODNKNQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
CACTVS 3.370COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
ACDLabs 12.01O=C(OC)c1cc(ccc1Br)Nc2ncnc3c2ccn3
FormulaC14 H11 Br N4 O2
Namemethyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
ChEMBLCHEMBL4517951
DrugBank
ZINCZINC000095921299
PDB chain4btm Chain A Residue 1340 [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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PDB4btm X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		I64 A85 C115 M131 L133 Q134 L199
Binding residue
(residue number reindexed from 1)		I20 A41 C71 M87 L89 Q90 L155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.39,Kd=4.1uM
BindingDB: Kd=4100nM
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:4btm, PDBe:4btm, PDBj:4btm
PDBsum4btm
PubMed24039150
UniProtQ5TCY1|TTBK1_HUMAN Tau-tubulin kinase 1 (Gene Name=TTBK1)

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