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Receptor Information

>6bab Chain D (length=291) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLE
REARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYS
EADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFG
LAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLV
GYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAK
RITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKL

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 D 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)	L22 G23 K24 V30 A43 F92 L94 V95 E142 N143 L145 D159
Binding residue (residue number reindexed from 1)	L11 G12 K13 V19 A32 F81 L83 V84 E131 N132 L134 D148
Annotation score	1

Catalytic site (original residue number in PDB)	D138 K140 E142 N143 D159 T179
Catalytic site (residue number reindexed from 1)	D127 K129 E131 N132 D148 T168
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 D Binding Site BS01