Structure of PDB 7siu Chain B Binding Site BS01

Receptor Information
>7siu Chain B (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQ
KEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLS
ELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISA
QIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAE
LQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTASPA
ARPSATKMLSHQLVSQPGLNRGLILDLLDKLKNP
Ligand information
Ligand ID9ID
InChIInChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1
InChIKeyHGABYPLXBWLABT-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[CH](C3)NC(=O)c4ccccc4)cn1
CACTVS 3.385Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[C@H](C3)NC(=O)c4ccccc4)cn1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)Nc2c(nc(cn2)C3=CCC[C@H](C3)NC(=O)c4ccccc4)C(=O)N
ACDLabs 12.01Cn1cc(Nc2ncc(nc2C(N)=O)C2=CCCC(NC(=O)c3ccccc3)C2)cn1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)Nc2c(nc(cn2)C3=CCCC(C3)NC(=O)c4ccccc4)C(=O)N
FormulaC22 H23 N7 O2
Name6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
ChEMBLCHEMBL5206785
DrugBank
ZINC
PDB chain7siu 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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PDB7siu The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Resolution1.786 Å
Binding residue
(original residue number in PDB)		L23 A44 K46 M91 C94 G97 L144 A154 D155 F156
Binding residue
(residue number reindexed from 1)		L13 A34 K36 M81 C84 G87 L134 A144 D145 F146
Annotation score1
Enzymatic activity
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:7siu, PDBe:7siu, PDBj:7siu
PDBsum7siu
PubMed35188729
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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