Structure of PDB 4btk Chain A Binding Site BS01

Receptor Information
>4btk Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DILPANYVVKDRWKVLKKIGGGEIYEAMDLLTRENVALKVESAQQPKQVL
KMEVAVLKKLQGKDHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQPRG
TFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRKCYM
LDFGLARQYTNTTGDVRPPRNVAGFRGTVRYASVNAHKNREMGRHDDLWS
LFYMLVEFAVGQLPWRKIKDKEQVGMIKEKYEHRMLLKHMPSEFHLFLDH
IASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWE
Ligand information
Ligand IDDTQ
InChIInChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
InChIKeyBNDYIYYKEIXHNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
ACDLabs 10.04n2c1c(cc(OC)c(OC)c1)c(nc2)Nc3cccc(O)c3
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O
FormulaC16 H15 N3 O3
Name4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
ChEMBLCHEMBL127907
DrugBankDB03365
ZINCZINC000003828650
PDB chain4btk Chain A Residue 1337 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4btk X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I72 K87 E101 C115 M131 L133 Q134 D200
Binding residue
(residue number reindexed from 1)		I24 K39 E53 C67 M83 L85 Q86 D152
Annotation score1
Binding affinityMOAD: Kd=0.24uM
PDBbind-CN: -logKd/Ki=6.62,Kd=0.24uM
BindingDB: Kd=240nM
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:4btk, PDBe:4btk, PDBj:4btk
PDBsum4btk
PubMed24039150
UniProtQ5TCY1|TTBK1_HUMAN Tau-tubulin kinase 1 (Gene Name=TTBK1)

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