Structure of PDB 1wrl Chain D Binding Site BS04
Receptor Information
>1wrl Chain D (length=82) Species:
9606
(Homo sapiens) [
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DIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNP
TPEELQEMIDEVDEDGSGTVDFDEFLVMMVRS
Ligand information
Ligand ID
TFP
InChI
InChI=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
InChIKey
ZEWQUBUPAILYHI-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F
CACTVS 3.341
CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
ACDLabs 10.04
FC(F)(F)c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
Formula
C21 H24 F3 N3 S
Name
10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE
ChEMBL
CHEMBL422
DrugBank
DB00831
ZINC
ZINC000019418959
PDB chain
1wrl Chain D Residue 205 [
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Receptor-Ligand Complex Structure
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PDB
1wrl
Crystal structure of the N-terminal domain of human cardiac troponin C in complex with trifluoperazine
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
M45 Q50 E56 M80 S84
Binding residue
(residue number reindexed from 1)
M43 Q48 E54 M78 S82
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005509
calcium ion binding
View graph for
Molecular Function
External links
PDB
RCSB:1wrl
,
PDBe:1wrl
,
PDBj:1wrl
PDBsum
1wrl
PubMed
UniProt
P63316
|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)
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