Structure of PDB 7l24 Chain D Binding Site BS01

Receptor Information
>7l24 Chain D (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFNRDPRDHYDLLQRLVFKARDKVSGDLVALKMVKMDVSTLQKEILILKT
CRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVC
REVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLAR
RLAFIGTPYWMAPEVAAVALKGCYNELCDIWSLGITAIELAELQPPLFDV
HPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKM
LSHQLVSQPGLNRGLILDLLDKLK
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 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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PDB7l24 Identification of Potent Reverse Indazole Inhibitors for HPK1.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		L23 V31 A44 M91 C94 A96 G97 L144 D155
Binding residue
(residue number reindexed from 1)		L16 V17 A30 M73 C76 A78 G79 L126 D137
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) D119 K121 A123 N124 D137 A146 T157
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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