Structure of PDB 7up7 Chain A Binding Site BS01

Receptor Information
>7up7 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDSPFYQHYDLDLKDKPLGEGSFSICRKCVHKKSNQAFAVKIISKRMEAN
TQKEITALKLCEGHPNIVKLHEVFHDQLHTFLVMELLNGGELFERIKKKK
HFSETEASYIMRKLVSAVSHMHDVGVVHRDLKPENLLFTDLEIKIIDFGF
ARLKPYDESCDLWSLGVILYTMLSGQVPFQLTCTSAVEIMKKIKKGDFSF
EGEAWKNVSQEAKDLIQGLLTVDPNKRLKMSGLRYNEWLQDGSQLSSNPL
MTPDILGSSGAAVHTCVKATFHAFNKY
Ligand information
Ligand ID1LE
InChIInChI=1S/C24H28N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-7,9-11,16,29H,8,13H2,1-5H3,(H,26,30)(H,27,28)/t16-/m0/s1
InChIKeyARQUOOKSSVJHHS-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[CH](C#N)C(=O)NC(C)(C)CO)cc23
OpenEye OEToolkits 1.7.6CC(C)(CO)NC(=O)C(Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N
CACTVS 3.370COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[C@@H](C#N)C(=O)NC(C)(C)CO)cc23
OpenEye OEToolkits 1.7.6CC(C)(CO)NC(=O)[C@@H](Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N
ACDLabs 12.01N#CC(C(=O)NC(C)(C)CO)Cc1cc2c(cc1)nnc2c3cc(OC)c(OC)c(OC)c3
FormulaC24 H28 N4 O5
Name(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
ChEMBL
DrugBank
ZINCZINC000095920989
PDB chain7up7 Chain A Residue 900 [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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PDB7up7 Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L432 G433 E434 C440 A453 K455 L501 L551 D565
Binding residue
(residue number reindexed from 1)		L18 G19 E20 C26 A39 K41 L87 L137 D147
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:7up7, PDBe:7up7, PDBj:7up7
PDBsum7up7
PubMed35859861
UniProtO75582|KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (Gene Name=RPS6KA5)

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