BioLiP

Receptor Information

>6bab Chain C (length=284) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EYQLFEELGKGAFSVVRRCMKQEYAAKIINTKKLSARDHQKLEREARICR
LLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHC
IQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQG
DQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWD
EDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEA
LKHPWICQRSTVASMMHRQETVDCLKKFNARRKL

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 C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6bab TBD
Resolution	1.91 Å
Binding residue (original residue number in PDB)	L21 K23 G24 V29 A42 V75 F91 L93 V94 G97 E98 E141 L144 D158
Binding residue (residue number reindexed from 1)	L8 K10 G11 V16 A25 V58 F74 L76 V77 G80 E81 E124 L127 D141
Annotation score	1

Catalytic site (original residue number in PDB)	D137 K139 E141 N142 D158 T178
Catalytic site (residue number reindexed from 1)	D120 K122 E124 N125 D141 T161
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)

[Back to BioLiP]

Structure of PDB 6bab Chain C Binding Site BS01