Structure of PDB 6ayw Chain B Binding Site BS01

Receptor Information
>6ayw Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQ
KLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVARE
YYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLA
DFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYI
LLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTIN
PAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRK
Ligand information
Ligand IDC2V
InChIInChI=1S/C21H21N5OS/c1-25(2)11-10-22-21(27)16-6-3-5-15(13-16)18-14-23-20-9-8-17(24-26(18)20)19-7-4-12-28-19/h3-9,12-14H,10-11H2,1-2H3,(H,22,27)
InChIKeyWWJQERVKTFKCOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4cccs4
CACTVS 3.385CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(nn23)c4sccc4
ACDLabs 12.01c2c(nn3c(c1cccc(C(=O)NCCN(C)C)c1)cnc3c2)c4sccc4
FormulaC21 H21 N5 O S
NameN-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
ChEMBLCHEMBL4215541
DrugBank
ZINCZINC000082082823
PDB chain6ayw Chain B Residue 402 [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]
PDB6ayw The structure of human CamKII with bound inhibitor
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L20 G21 V28 A41 F90 L92 V93 N141 L143 D157
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A35 F84 L86 V87 N135 L137 D151
Annotation score1
Binding affinityBindingDB: IC50=37nM
Enzymatic activity
Catalytic site (original residue number in PDB) D136 K138 E140 N141 D157 T177
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D151 T171
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent 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:6ayw, PDBe:6ayw, PDBj:6ayw
PDBsum6ayw
PubMed
UniProtQ13557|KCC2D_HUMAN Calcium/calmodulin-dependent protein kinase type II subunit delta (Gene Name=CAMK2D)

[Back to BioLiP]