Structure of PDB 9eoy Chain C Binding Site BS01

Receptor Information

>9eoy Chain C (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MVRKQEIIKVNQQLIEAISNGDFESYTKMCDPGMTAFEPEALGNLVEGLD
FHRFYFENLWSRNSKPVHNTMLNPHIHLMGDESACIAYIRITQYLDAGGI
PRTAQSEETRVWHRRDGKWQHVHMHRSGAPSV

Ligand information

InChI=1S/C14H10ClN3O2/c15-10-3-1-9(2-4-10)12-5-6-13-16-11(7-14(19)20)8-18(13)17-12/h1-6,8H,7H2,(H,19,20)

CYEABSUHPBMHRO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)Cc1cn2nc(ccc2n1)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc3nc(cn3n2)CC(=O)O)Cl

Formula

C14 H10 Cl N3 O2

Name

2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid

PDB chain

9eoy Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9eoy Ligand-induced CaMKII alpha hub Trp403 flip, hub domain stacking, and modulation of kinase activity.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	R405 R433 T435 Y437 A447 S449 P473 S474
Binding residue (residue number reindexed from 1)	R62 R90 T92 Y94 A104 S106 P130 S131
Annotation score	1

External links

PDB	RCSB:9eoy, PDBe:9eoy, PDBj:9eoy
PDBsum	9eoy
PubMed	39275999
UniProt	Q9UQM7\|KCC2A_HUMAN Calcium/calmodulin-dependent protein kinase type II subunit alpha (Gene Name=CAMK2A)

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