Structure of PDB 2vz6 Chain A Binding Site BS01

Receptor Information
>2vz6 Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMYQLFEELGKFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLE
REARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYS
EADASHCIQQILEAVLHCHQMGVVHRDLKPENLLLASKLKGAAVKLADFG
LAIEVEGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDLWACGVILYILLV
GYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPSK
RITAAEALKHPWISHRSTVASCMHRQETVDCLKKFNARRKL
Ligand information
Ligand IDFEF
InChIInChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
InChIKeyRKUMZEVCWKZXFV-YOCZKUTFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H](O)CCO/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34
ACDLabs 10.04O=C2C(\c1ccccc1N2)=C4\C(=N\OCCC(O)CO)\c3ccccc3N4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)/C(=C/3\C(=N\OCC[C@H](CO)O)\c4ccccc4N3)/C(=O)N2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=C3C(=NOCCC(CO)O)c4ccccc4N3)C(=O)N2
CACTVS 3.341OC[CH](O)CCON=C1C(Nc2ccccc12)=C3C(=O)Nc4ccccc34
FormulaC20 H19 N3 O4
Name(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}
ChEMBL
DrugBankDB07766
ZINCZINC000044681972
PDB chain2vz6 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vz6 Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L19 A40 F89 L91 V92 L142 A155 D156
Binding residue
(residue number reindexed from 1)		L13 A32 F81 L83 V84 L134 A147 D148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D135 K137 E139 N140 D156 T176
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.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vz6, PDBe:2vz6, PDBj:2vz6
PDBsum2vz6
PubMed20668654
UniProtQ9UQM7|KCC2A_HUMAN Calcium/calmodulin-dependent protein kinase type II subunit alpha (Gene Name=CAMK2A)

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