Structure of PDB 6ayw Chain A Binding Site BS01

Receptor Information
>6ayw Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQK
LEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREY
YSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLAD
FGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYIL
LVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINP
AKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKL
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 A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ayw The structure of human CamKII with bound inhibitor
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L20 V28 A41 F90 V93 N141 L143 D157
Binding residue
(residue number reindexed from 1)		L13 V21 A34 F83 V86 N134 L136 D150
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) D129 K131 E133 N134 D150 T170
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

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Molecular Function
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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)

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