Structure of PDB 6zfe Chain A Binding Site BS01

Receptor Information
>6zfe Chain A (length=108) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSQMERSITTIIDTFHQYSRKEGHPDTLSKKEFRQMVEAQLATFMKKEK
RNEALINDIMEDLDTNQDNQLSFEEAMMLMAKLIFACHEKLHENNPRGHG
HSHGKGCG
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6zfe Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6zfe Divalent cations influence the dimerization mode of murine S100A9 protein by modulating its disulfide bond pattern.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S24 E27 H29 T32 E37
Binding residue
(residue number reindexed from 1)		S20 E23 H25 T28 E33
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0016209 antioxidant activity
GO:0046872 metal ion binding
Biological Process
GO:0002523 leukocyte migration involved in inflammatory response
GO:0002790 peptide secretion
GO:0002793 positive regulation of peptide secretion
GO:0006417 regulation of translation
GO:0006914 autophagy
GO:0006915 apoptotic process
GO:0006919 activation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0006935 chemotaxis
GO:0006954 inflammatory response
GO:0014002 astrocyte development
GO:0018119 peptidyl-cysteine S-nitrosylation
GO:0030036 actin cytoskeleton organization
GO:0030194 positive regulation of blood coagulation
GO:0030593 neutrophil chemotaxis
GO:0030595 leukocyte chemotaxis
GO:0034121 regulation of toll-like receptor signaling pathway
GO:0045087 innate immune response
GO:0045113 regulation of integrin biosynthetic process
GO:0050729 positive regulation of inflammatory response
GO:0060264 regulation of respiratory burst involved in inflammatory response
GO:0070488 neutrophil aggregation
GO:0098869 cellular oxidant detoxification
GO:2001244 positive regulation of intrinsic apoptotic signaling pathway
Cellular Component
GO:0001533 cornified envelope
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:1990660 calprotectin complex
GO:1990662 S100A9 complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zfe, PDBe:6zfe, PDBj:6zfe
PDBsum6zfe
PubMed33359632
UniProtP31725|S10A9_MOUSE Protein S100-A9 (Gene Name=S100a9)

[Back to BioLiP]