Structure of PDB 1wrk Chain B Binding Site BS04

Receptor Information
>1wrk Chain B (length=81) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPT
PEELQEMIDEVDEDGSGTVDFDEFLVMMVRS
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 chain1wrk Chain B Residue 201 [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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PDB1wrk Crystal structure of the N-terminal domain of human cardiac troponin C in complex with trifluoperazine
Resolution2.15 Å
Binding residue
(original residue number in PDB)		M45 Q50 M60 M80 M81
Binding residue
(residue number reindexed from 1)		M42 Q47 M57 M77 M78
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:1wrk, PDBe:1wrk, PDBj:1wrk
PDBsum1wrk
PubMed
UniProtP63316|TNNC1_HUMAN Troponin C, slow skeletal and cardiac muscles (Gene Name=TNNC1)

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