Structure of PDB 7psp Chain B Binding Site BS02

Receptor Information
>7psp Chain B (length=95) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MACPLEKALDVMVSTFHKYSGKEGDKFKLNKSELKELLTRELPSFLGKRT
DEAAFQKLMSNLDSNRDNEVDFQEYCVFLSCIAMMCNEFFEGFPD
Ligand information
Ligand ID85Q
InChIInChI=1S/C19H18Cl2N2O2/c20-11-18(24)23-12-14(13-5-2-1-3-6-13)9-17(23)19(25)22-16-8-4-7-15(21)10-16/h1-8,10,14,17H,9,11-12H2,(H,22,25)/t14-,17+/m0/s1
InChIKeyWELUOUAMWVTFIH-WMLDXEAASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2C[C@@H](N(C2)C(=O)CCl)C(=O)Nc3cccc(c3)Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(N(C2)C(=O)CCl)C(=O)Nc3cccc(c3)Cl
CACTVS 3.385ClCC(=O)N1C[C@H](C[C@@H]1C(=O)Nc2cccc(Cl)c2)c3ccccc3
CACTVS 3.385ClCC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc(Cl)c2)c3ccccc3
FormulaC19 H18 Cl2 N2 O2
Name(2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7psp 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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PDB7psp Crystal structure of S100A4 labeled with NU000846b.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		C81 M85
Binding residue
(residue number reindexed from 1)		C81 M85
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:7psp, PDBe:7psp, PDBj:7psp
PDBsum7psp
PubMed
UniProtP26447|S10A4_HUMAN Protein S100-A4 (Gene Name=S100A4)

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