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Receptor Information

>5vlo 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 ID

9EJ

InChI

InChI=1S/C28H34N8O2S/c1-5-34(6-2)18(3)16-30-27(37)19-14-22(32-25(15-19)35-11-10-23(35)28(38)29-4)20-17-31-36-12-9-21(33-26(20)36)24-8-7-13-39-24/h7-9,12-15,17-18,23H,5-6,10-11,16H2,1-4H3,(H,29,38)(H,30,37)/t18-,23-/m0/s1

InChIKey

BKSPZDICBZFRLV-MBSDFSHPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC[C@H]2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5
ACDLabs 12.01	C(NC(c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5)=O)C(N(CC)CC)C
OpenEye OEToolkits 2.0.6	CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CCC2C(=O)NC)c3cnn4c3nc(cc4)c5cccs5
CACTVS 3.385	CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[CH]5C(=O)NC
CACTVS 3.385	CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC[C@H]5C(=O)NC

Formula

C28 H34 N8 O2 S

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

5vlo Chain B 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	5vlo Inhibitors of CamKII
Resolution	2.05 Å
Binding residue (original residue number in PDB)	L20 G21 K22 V28 A41 F90 L92 V93 G96 E97 E140 L143 D157
Binding residue (residue number reindexed from 1)	L14 G15 K16 V22 A35 F84 L86 V87 G90 E91 E134 L137 D151
Annotation score	1
Binding affinity	BindingDB: EC50=24.3nM,IC50=0.200nM

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.

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

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:5vlo, PDBe:5vlo, PDBj:5vlo
PDBsum	5vlo
PubMed
UniProt	Q13557\|KCC2D_HUMAN Calcium/calmodulin-dependent protein kinase type II subunit delta (Gene Name=CAMK2D)

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Structure of PDB 5vlo Chain B Binding Site BS01