Structure of PDB 6yat Chain B Binding Site BS01

Receptor Information
>6yat Chain B (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFDVLEKLGEGSYGSVYKAIHKETGQIVAIKQVPVEQEIIKEISIMQQCD
SPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLRNKTLTEDEIATILQ
STLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLADFGVAGQLTDTMAKR
NTVIGTPFWMAPEVIQEIGYNCVADIWSLGITAIEMAEGKPPYADIHPMR
AIFMIPTNPPPTFRKPELWSDNFTDFVKQCLVKSPEQRATATQLLQHPFV
RSAKGVSILRDLINEAMDVKLKRQES
Ligand information
Ligand IDOJ5
InChIInChI=1S/C16H15ClN4O/c17-12-3-1-2-11(8-12)13-9-18-15-14(13)16(20-10-19-15)21-4-6-22-7-5-21/h1-3,8-10H,4-7H2,(H,18,19,20)
InChIKeyONFLVQULIQDDSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4
FormulaC16 H15 Cl N4 O
Name4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
ChEMBLCHEMBL3393355
DrugBank
ZINCZINC000210733407
PDB chain6yat Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yat Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		L36 G37 V44 A57 C105 L156 A166 D167
Binding residue
(residue number reindexed from 1)		L8 G9 V16 A29 C74 L125 A135 D136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 G153 N154 D167 D176 T187
Catalytic site (residue number reindexed from 1) D118 K120 G122 N123 D136 D145 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

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Molecular Function
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Biological Process
External links
PDB RCSB:6yat, PDBe:6yat, PDBj:6yat
PDBsum6yat
PubMed34807584
UniProtQ13043|STK4_HUMAN Serine/threonine-protein kinase 4 (Gene Name=STK4)

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