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Receptor Information

>6bab Chain A (length=290) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLER
EARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSE
ADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGL
AIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVG
YPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKR
ITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKL

Ligand ID

D0S

InChI

InChI=1S/C26H31N7O2S/c1-4-31(5-2)17(3)13-27-26(35)18-11-22(29-24(12-18)32-15-19(34)16-32)20-14-28-33-9-8-21(30-25(20)33)23-7-6-10-36-23/h6-12,14,17,19,34H,4-5,13,15-16H2,1-3H3,(H,27,35)/t17-/m0/s1

InChIKey

OFBABNCAYHDFSH-KRWDZBQOSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N(CC)CC)=O)c2)cn3)n4)cccs5
CACTVS 3.385	CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5
OpenEye OEToolkits 2.0.6	CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5
CACTVS 3.385	CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5
OpenEye OEToolkits 2.0.6	CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5

Formula

C26 H31 N7 O2 S

Name

N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide

PDB chain

6bab 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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Structure summary

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PDB	6bab TBD
Resolution	1.91 Å
Binding residue (original residue number in PDB)	L21 G22 K23 V29 A42 F91 V94 E98 E141 L144 D158
Binding residue (residue number reindexed from 1)	L10 G11 K12 V18 A31 F80 V83 E87 E130 L133 D147
Annotation score	1

Catalytic site (original residue number in PDB)	D137 K139 E141 N142 D158 T178
Catalytic site (residue number reindexed from 1)	D126 K128 E130 N131 D147 T167
Enzyme Commision number	2.7.11.17: calcium/calmodulin-dependent protein kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:6bab, PDBe:6bab, PDBj:6bab
PDBsum	6bab
PubMed
UniProt	Q6PHZ2\|KCC2D_MOUSE Calcium/calmodulin-dependent protein kinase type II subunit delta (Gene Name=Camk2d)

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Structure of PDB 6bab Chain A Binding Site BS01