Structure of PDB 7l26 Chain B Binding Site BS01

Receptor Information
>7l26 Chain B (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFNRDPRDHYDLLQRLGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKE
ILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSEL
QISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFSAQIGA
TLAIGTPYWMAPEVAAVALKGCYNELCDIWSLGITAIELAELQPPLFDVH
PLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKML
SHQLVSQPGLNRGLILDLLDKLKNP
Ligand information
Ligand IDXHM
InChIInChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3
InChIKeyYCDUCYZVJNKJTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F
ACDLabs 12.01c1(cc2c(cc1C#N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)F
FormulaC26 H24 F N5
Name6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
ChEMBLCHEMBL4754671
DrugBank
ZINC
PDB chain7l26 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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PDB7l26 Identification of Potent Reverse Indazole Inhibitors for HPK1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L23 V31 K46 M91 C94 G97 L144 D155
Binding residue
(residue number reindexed from 1)		L16 V19 K34 M79 C82 G85 L132 D143
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) D125 K127 A129 N130 D143 A150 T156
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:7l26, PDBe:7l26, PDBj:7l26
PDBsum7l26
PubMed33738073
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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