Structure of PDB 8ejb Chain A Binding Site BS01

Receptor Information
>8ejb Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMW
EIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKA
DERPTFKILLSNILDVMDEE
Ligand information
Ligand IDWKC
InChIInChI=1S/C25H34N8O2/c1-31-13-14-33(25(31)35)20-3-2-12-32(16-20)21-15-28-22(23(26)34)24(30-21)29-19-6-4-17(5-7-19)18-8-10-27-11-9-18/h4-7,15,18,20,27H,2-3,8-14,16H2,1H3,(H2,26,34)(H,29,30)/t20-/m1/s1
InChIKeyJCGXVYWABUYORV-HXUWFJFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCC(C1)N1CCN(C)C1=O
OpenEye OEToolkits 2.0.7CN1CCN(C1=O)C2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N
CACTVS 3.385CN1CCN([CH]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
OpenEye OEToolkits 2.0.7CN1CCN(C1=O)[C@@H]2CCCN(C2)c3cnc(c(n3)Nc4ccc(cc4)C5CCNCC5)C(=O)N
CACTVS 3.385CN1CCN([C@@H]2CCCN(C2)c3cnc(C(N)=O)c(Nc4ccc(cc4)C5CCNCC5)n3)C1=O
FormulaC25 H34 N8 O2
Name5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8ejb Chain A Residue 701 [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]
PDB8ejb NRX-0492 degrades wild-type and C481 mutant BTK and demonstrates in vivo activity in CLL patient-derived xenografts.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		L408 V416 A428 K430 E475 M477 G480 C481 N484 L528
Binding residue
(residue number reindexed from 1)		L20 V28 A40 K42 E87 M89 G92 C93 N96 L140
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:8ejb, PDBe:8ejb, PDBj:8ejb
PDBsum8ejb
PubMed36375120
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

[Back to BioLiP]