Structure of PDB 8ff0 Chain A Binding Site BS01

Receptor Information
>8ff0 Chain A (length=265) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIRMIREGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGMTR
YVLDDEYTSSTGSKFPVKWASPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSF
KILLSNILDVMDEES
Ligand information
Ligand ID7GB
InChIInChI=1S/C25H24N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h2-12,16,18H,13-15H2,1H3,(H2,26,27,28)/b6-2+/t18-/m1/s1
InChIKeyZHAZXTKPNSTGRP-OBNPVOHOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC=CC(=O)N1CCC(C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
CACTVS 3.385C/C=C/C(=O)N1CC[C@H](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
OpenEye OEToolkits 2.0.6C/C=C/C(=O)N1CC[C@H](C1)N2c3c(c(ncn3)N)N(C2=O)c4ccc(cc4)Oc5ccccc5
CACTVS 3.385CC=CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
FormulaC25 H24 N6 O3
Name6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
ChEMBL
DrugBank
ZINC
PDB chain8ff0 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8ff0 Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V416 A428 R430 M449 V458 T474 M477 C481 R525 L528 S538 D539 F540 M542
Binding residue
(residue number reindexed from 1)		V22 A34 R36 M55 V64 T80 M83 C87 R131 L134 S144 D145 F146 M148
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine 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:8ff0, PDBe:8ff0, PDBj:8ff0
PDBsum8ff0
PubMed37651403
UniProtP35991|BTK_MOUSE Tyrosine-protein kinase BTK (Gene Name=Btk)

[Back to BioLiP]