Structure of PDB 8gc7 Chain A Binding Site BS01

Receptor Information
>8gc7 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 IDYXJ
InChIInChI=1S/C21H28N6O/c22-20(28)19-21(26-18(14-24-19)27-12-2-1-3-13-27)25-17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,14,16,23H,1-3,8-13H2,(H2,22,28)(H,25,26)
InChIKeyVGSQWWPMYSJONU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCNCC2)Nc3c(ncc(n3)N4CCCCC4)C(=O)N
ACDLabs 12.01NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCCC1
CACTVS 3.385NC(=O)c1ncc(nc1Nc2ccc(cc2)C3CCNCC3)N4CCCCC4
FormulaC21 H28 N6 O
Name5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8gc7 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gc7 Kinase-impaired BTK mutations are susceptible to clinical-stage BTK and IKZF1/3 degrader NX-2127.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L408 V416 A428 K430 Y476 M477 A478 G480 L528
Binding residue
(residue number reindexed from 1)		L20 V28 A40 K42 Y88 M89 A90 G92 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
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Biological Process
External links
PDB RCSB:8gc7, PDBe:8gc7, PDBj:8gc7
PDBsum8gc7
PubMed38301010
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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