Structure of PDB 7l24 Chain B Binding Site BS01

Receptor Information
>7l24 Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIFNRDPRDHYDLLQRLGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQK
EILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSE
LQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQ
IGTPYWMAPEVAAVALKGCYNELCDIWSLGITAIELAELQPPLFDVHPLR
VLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQ
LVSQPGLNRGLILDLLDKLKN
Ligand information
Ligand IDXHV
InChIInChI=1S/C24H24FN5O/c1-28-10-12-29(13-11-28)18-6-8-19(9-7-18)30-22-14-21(26-15-17(22)16-27-30)24-20(25)4-3-5-23(24)31-2/h3-9,14-16H,10-13H2,1-2H3
InChIKeyAKYAXKVIYVHHNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)n3c4cc(ncc4cn3)c5c(cccc5F)OC
ACDLabs 12.01CN1CCN(CC1)c2ccc(cc2)n3c5c(cn3)cnc(c4c(cccc4F)OC)c5
CACTVS 3.385COc1cccc(F)c1c2cc3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5
FormulaC24 H24 F N5 O
Name6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
ChEMBLCHEMBL4779011
DrugBank
ZINC
PDB chain7l24 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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PDB7l24 Identification of Potent Reverse Indazole Inhibitors for HPK1.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		L23 V31 A44 M91 F93 C94 G97 D101 N142 L144
Binding residue
(residue number reindexed from 1)		L17 V20 A33 M80 F82 C83 G86 D90 N131 L133
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 A141 N142 D155 T175
Catalytic site (residue number reindexed from 1) D126 K128 A130 N131 D144 T153
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7l24, PDBe:7l24, PDBj:7l24
PDBsum7l24
PubMed33738073
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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