Structure of PDB 3m0w Chain C Binding Site BS01

Receptor Information
>3m0w Chain C (length=88) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLEKALDVMVSTFHKYSGKEGDKFKLNKSELKELLTRELPSFLGDEAAF
QKLMSNLDSNRDNEVDFQEYCVFLSCIAMMCNEFFEGF
Ligand information
Ligand IDP77
InChIInChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyWIKYUJGCLQQFNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
ACDLabs 12.01Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
OpenEye OEToolkits 1.7.0CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl
FormulaC20 H24 Cl N3 S
Name2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
ChEMBLCHEMBL728
DrugBankDB00433
ZINCZINC000019796018
PDB chain3m0w Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m0w Structure of S100A4 with PCP
Resolution2.8 Å
Binding residue
(original residue number in PDB)		C86 F89
Binding residue
(residue number reindexed from 1)		C81 F84
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3m0w, PDBe:3m0w, PDBj:3m0w
PDBsum3m0w
PubMed
UniProtP26447|S10A4_HUMAN Protein S100-A4 (Gene Name=S100A4)

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