Structure of PDB 4rjd Chain B Binding Site BS03

Receptor Information
>4rjd Chain B (length=66) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADID
GDGQVNYEEFVQMMTA
Ligand information
Ligand IDTFP
InChIInChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyZEWQUBUPAILYHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F
CACTVS 3.341CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
ACDLabs 10.04FC(F)(F)c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
FormulaC21 H24 F3 N3 S
Name10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE
ChEMBLCHEMBL422
DrugBankDB00831
ZINCZINC000019418959
PDB chain4rjd Chain B Residue 203 [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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PDB4rjd Opposing orientations of the anti-psychotic drug trifluoperazine selected by alternate conformations of M144 in calmodulin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F92 M109 M124 M144 M145
Binding residue
(residue number reindexed from 1)		F11 M28 M43 M63 M64
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding

View graph for
Molecular Function
External links
PDB RCSB:4rjd, PDBe:4rjd, PDBj:4rjd
PDBsum4rjd
PubMed25694384
UniProtP0DP29|CALM1_RAT Calmodulin-1 (Gene Name=Calm1)

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