Structure of PDB 6yat Chain A Binding Site BS01

Receptor Information
>6yat Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEDSLTKQPEEVFDVLEKLGEGSYGSVYKAIHKETGQIVAIKQVPVESDL
QEIIKEISIMQQCDSPHVVKYYGSYFKNTDLWIVMEYCGAGSVSDIIRLR
NKTLTEDEIATILQSTLKGLEYLHFMRKIHRDIKAGNILLNTEGHAKLAD
FGVAGQLTDTMAKRNTVIGTPFWMAPEVIQEIGYNCVADIWSLGITAIEM
AEGKPPYADIHPMRAIFMIPTNPPPTFRKPELWSDNFTDFVKQCLVKSPE
QRATATQLLQHPFVRSAKGVSILRDLINEAMDVKLKRQESQ
Ligand information
Ligand ID3FX
InChIInChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1
InChIKeyINEWUCPYEUEQTN-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1CCC(CC1)NCC(CS(=O)(=O)O)O
ACDLabs 12.01O=S(=O)(O)CC(O)CNC1CCCCC1
OpenEye OEToolkits 1.7.2C1CCC(CC1)NC[C@H](CS(=O)(=O)O)O
CACTVS 3.370O[C@H](CNC1CCCCC1)C[S](O)(=O)=O
CACTVS 3.370O[CH](CNC1CCCCC1)C[S](O)(=O)=O
FormulaC9 H19 N O4 S
Name(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
ChEMBL
DrugBank
ZINCZINC000002168584
PDB chain6yat Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		H49 Y92
Binding residue
(residue number reindexed from 1)		H32 Y75
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) D132 K134 G136 N137 D150 D159 T170
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:6yat, PDBe:6yat, PDBj:6yat
PDBsum6yat
PubMed34807584
UniProtQ13043|STK4_HUMAN Serine/threonine-protein kinase 4 (Gene Name=STK4)

[Back to BioLiP]