Structure of PDB 3m0w Chain I Binding Site BS03

Receptor Information
>3m0w Chain I (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 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 I Residue 204 [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)		S44 F45 G47 M85 C86
Binding residue
(residue number reindexed from 1)		S43 F44 G46 M84 C85
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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