Structure of PDB 3ko0 Chain B Binding Site BS06

Receptor Information
>3ko0 Chain B (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACPLEKALDVMVSTFHKYSGKEGDKFKLNKSELKELLTRELPSFLGKRTD
EAAFQKLMSNLDSNRDNEVDFQEYCVFLSCIAMMCNEFFEGFP
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 chain3ko0 Chain J 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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PDB3ko0 Phenothiazines inhibit S100A4 function by inducing protein oligomerization.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F89 F93
Binding residue
(residue number reindexed from 1)		F88 F92
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003779 actin binding
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0042056 chemoattractant activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0048306 calcium-dependent protein binding
GO:0050786 RAGE receptor binding
Biological Process
GO:0001837 epithelial to mesenchymal transition
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0050918 positive chemotaxis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0048471 perinuclear region of cytoplasm
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ko0, PDBe:3ko0, PDBj:3ko0
PDBsum3ko0
PubMed20421509
UniProtP26447|S10A4_HUMAN Protein S100-A4 (Gene Name=S100A4)

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