Structure of PDB 7rec Chain B Binding Site BS01

Receptor Information
>7rec Chain B (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRKQEIIKVNQQLIEAISNGDFESYTKMCDPGMTAFEPEALGNLVEGLDF
HRFYFENLWSRNSKPVHNTMLNPHIHLMGDESACIAYIRITQYLDAGGIP
RTAQSEETRVWHRRDGKWQHVHMHRSGAPSV
Ligand information
Ligand ID7ZV
InChIInChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)
InChIKeyVNQURRWYKFZKJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Nc2ccc(cc2CC(=O)O)O)Cl
FormulaC14 H11 Cl2 N O3
Name5-hydroxydiclofenac;
2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid
ChEMBLCHEMBL1031
DrugBank
ZINCZINC000022060327
PDB chain7rec Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7rec GHB analogs confer neuroprotection through specific interaction with the CaMKII alpha hub domain.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I361 Y369 E381 H395 Y398 R453 M467 R469 S474
Binding residue
(residue number reindexed from 1)		I17 Y25 E37 H51 Y54 R109 M123 R125 S130
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004683 calcium/calmodulin-dependent protein kinase activity
GO:0005516 calmodulin binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7rec, PDBe:7rec, PDBj:7rec
PDBsum7rec
PubMed34330837
UniProtQ9UQM7|KCC2A_HUMAN Calcium/calmodulin-dependent protein kinase type II subunit alpha (Gene Name=CAMK2A)

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