Structure of PDB 7m0l Chain D Binding Site BS01

Receptor Information
>7m0l Chain D (length=289) 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
TKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNP
Ligand information
Ligand IDYK4
InChIInChI=1S/C22H23BrN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKeySDKKHBKWXKHEHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4Br)n3
OpenEye OEToolkits 2.0.7CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4Br)C(=O)N)OC
ACDLabs 12.01Brc1ccccc1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
FormulaC22 H23 Br N6 O2
Name4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
ChEMBLCHEMBL4863492
DrugBank
ZINC
PDB chain7m0l Chain D 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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PDB7m0l Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		L23 Y28 V31 A44 E92 F93 C94 G95 G97 D101 L144 F156
Binding residue
(residue number reindexed from 1)		L18 Y23 V26 A39 E87 F88 C89 G90 G92 D96 L139 F151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 A141 N142 D155 A164 T175
Catalytic site (residue number reindexed from 1) D132 K134 A136 N137 D150 A159 T170
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:7m0l, PDBe:7m0l, PDBj:7m0l
PDBsum7m0l
PubMed33859804
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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