Structure of PDB 8xn7 Chain B Binding Site BS01

Receptor Information
>8xn7 Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDD
VSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQV
TGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLAD
FGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITA
IELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTL
TKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKN
Ligand information
Ligand IDA1LVT
InChIInChI=1S/C26H25F3N6O2/c1-34-8-7-15-10-22(37-2)21(9-17(15)13-34)32-25-31-12-18-20(30)11-23(36)35(24(18)33-25)14-16-5-3-4-6-19(16)26(27,28)29/h3-6,9-12H,7-8,13-14,30H2,1-2H3,(H,31,32,33)
InChIKeyLQUUWQNDKXYUCK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2CCN(C)Cc2cc1Nc3ncc4C(=CC(=O)N(Cc5ccccc5C(F)(F)F)c4n3)N
OpenEye OEToolkits 2.0.7CN1CCc2cc(c(cc2C1)Nc3ncc4c(n3)N(C(=O)C=C4N)Cc5ccccc5C(F)(F)F)OC
FormulaC26 H25 F3 N6 O2
Name5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL
DrugBank
ZINC
PDB chain8xn7 Chain B Residue 301 [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]
PDB8xn7 Discovery of 5-aminopyrido[2,3-d]pyrimidin-7(8H)-one derivatives as new hematopoietic progenitor kinase 1 (HPK1) inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L23 G24 Y28 V31 A44 V75 M91 E92 F93 C94 G95 G97 D101 A141 L144 F156
Binding residue
(residue number reindexed from 1)		L18 G19 Y23 V26 A39 V70 M86 E87 F88 C89 G90 G92 D96 A136 L139 F151
Annotation score1
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:8xn7, PDBe:8xn7, PDBj:8xn7
PDBsum8xn7
PubMed38479166
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

[Back to BioLiP]