Structure of PDB 7r9n Chain A Binding Site BS01

Receptor Information
>7r9n Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEP
DDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDI
YQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVR
LADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLG
ITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIK
VTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKN
Ligand information
Ligand IDF97
InChIInChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
InChIKeyJKPAJCPZQIJPPS-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[CH]5CCNC5)cc12
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)C5CCNC5
OpenEye OEToolkits 2.0.6CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5
ACDLabs 12.01c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
CACTVS 3.385CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12
FormulaC21 H26 F2 N8
NameN-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain7r9n Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7r9n Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L23 G24 Y28 V31 A44 M91 C94 G97 L144
Binding residue
(residue number reindexed from 1)		L21 G22 Y26 V29 A42 M89 C92 G95 L142
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:7r9n, PDBe:7r9n, PDBj:7r9n
PDBsum7r9n
PubMed35059127
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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