Structure of PDB 7m0m Chain B Binding Site BS01

Receptor Information
>7m0m Chain B (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 IDYK1
InChIInChI=1S/C23H22F4N6O2/c1-33-7-6-12-9-18(35-2)17(8-13(12)11-33)30-22-29-10-14(20(28)34)21(32-22)31-19-15(23(25,26)27)4-3-5-16(19)24/h3-5,8-10H,6-7,11H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
InChIKeyRZLXOEIALAVGKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4c(F)cccc4C(F)(F)F)n3
OpenEye OEToolkits 2.0.7CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4c(cccc4F)C(F)(F)F)C(=O)N)OC
ACDLabs 12.01FC(F)(F)c1cccc(F)c1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
FormulaC23 H22 F4 N6 O2
Name4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
ChEMBLCHEMBL4878586
DrugBank
ZINC
PDB chain7m0m 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

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PDB7m0m Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		L23 G25 G26 V31 A44 M91 E92 F93 C94 G95 G97 D101 L144 D155
Binding residue
(residue number reindexed from 1)		L21 G23 G24 V29 A42 M89 E90 F91 C92 G93 G95 D99 L142 D153
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) D135 K137 A139 N140 D153 A162 T173
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:7m0m, PDBe:7m0m, PDBj:7m0m
PDBsum7m0m
PubMed33859804
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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