Structure of PDB 4rjd Chain A Binding Site BS04

Receptor Information
>4rjd Chain A (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 204 [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)		L112 G113 E114
Binding residue
(residue number reindexed from 1)		L31 G32 E33
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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