Structure of PDB 2wos Chain A Binding Site BS02

Receptor Information
>2wos Chain A (length=96) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNTQAERSIIGMIDMFHKYTRRDDKIDKPSLLTMMKENFPNFLSACDKKG
TNYLADVFEKKDKNEDKKIDFSEFLSLLGDIATDYHKQSHGAAPCS
Ligand information
Ligand ID6AN
InChIInChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20)
InChIKeyWXUMRSOAQINBNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3
ACDLabs 10.04O=S(=O)(O)c3ccc2cc(\N=C1/C=CCC=C1)ccc2c3
FormulaC16 H13 N O3 S
Name6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE;
2-ANILINONAPHTHALENE-6-SULFONIC ACID
ChEMBL
DrugBank
ZINCZINC000058638341
PDB chain2wos Chain A Residue 1098 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wos Identification and Characterization of Binding Sites on S100A7, a Participant in Cancer and Inflammation Pathways.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R7 S8 G11 M12
Binding residue
(residue number reindexed from 1)		R7 S8 G11 M12
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.90,Kd=125uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0048306 calcium-dependent protein binding
GO:0050786 RAGE receptor binding
GO:0140486 zinc ion sequestering activity
Biological Process
GO:0000302 response to reactive oxygen species
GO:0001525 angiogenesis
GO:0008544 epidermis development
GO:0010820 positive regulation of T cell chemotaxis
GO:0030216 keratinocyte differentiation
GO:0032496 response to lipopolysaccharide
GO:0061844 antimicrobial humoral immune response mediated by antimicrobial peptide
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0071624 positive regulation of granulocyte chemotaxis
GO:0090026 positive regulation of monocyte chemotaxis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
GO:0005925 focal adhesion
GO:0035578 azurophil granule lumen
GO:0062023 collagen-containing extracellular matrix

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wos, PDBe:2wos, PDBj:2wos
PDBsum2wos
PubMed19810752
UniProtP31151|S10A7_HUMAN Protein S100-A7 (Gene Name=S100A7)

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