Structure of PDB 7psp Chain A Binding Site BS04

Receptor Information
>7psp Chain A (length=97) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMACPLEKALDVMVSTFHKYSGKEGDKFKLNKSELKELLTRELPSFLGKR
TDEAAFQKLMSNLDSNRDNEVDFQEYCVFLSCIAMMCNEFFEGFPDK
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)		L46 R49 F55 L58 M85
Binding residue
(residue number reindexed from 1)		L47 R50 F56 L59 M86
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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