Structure of PDB 1mr8 Chain B Binding Site BS02

Receptor Information
>1mr8 Chain B (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTELEKALNSIIDVYHKYSLIKGNFHAVYRDDLKKLLETECPQYIRKKG
ADVWFKELDINTDGAVNFQEFLILVIKMGVAAHKKSHEES
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 chain1mr8 Chain B Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mr8 The structure of human MRP8, a member of the S100 calcium-binding protein family, by MAD phasing at 1.9 A resolution.
Resolution1.9 Å
Binding residue
(original residue number in PDB)
S20 K23 N25 A28
Binding residue
(residue number reindexed from 1)
S20 K23 N25 A28
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008017 microtubule binding
GO:0008270 zinc ion binding
GO:0035662 Toll-like receptor 4 binding
GO:0046872 metal ion binding
GO:0048306 calcium-dependent protein binding
GO:0050544 arachidonate binding
GO:0050786 RAGE receptor binding
Biological Process
GO:0002523 leukocyte migration involved in inflammatory response
GO:0002544 chronic inflammatory response
GO:0002790 peptide secretion
GO:0002793 positive regulation of peptide secretion
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:0010043 response to zinc ion
GO:0014002 astrocyte development
GO:0018119 peptidyl-cysteine S-nitrosylation
GO:0030307 positive regulation of cell growth
GO:0030593 neutrophil chemotaxis
GO:0032119 sequestering of zinc ion
GO:0032496 response to lipopolysaccharide
GO:0034121 regulation of toll-like receptor signaling pathway
GO:0035425 autocrine signaling
GO:0042742 defense response to bacterium
GO:0045087 innate immune response
GO:0045471 response to ethanol
GO:0050729 positive regulation of inflammatory response
GO:0050832 defense response to fungus
GO:0051092 positive regulation of NF-kappaB transcription factor activity
GO:0051493 regulation of cytoskeleton organization
GO:0070488 neutrophil aggregation
GO:2001244 positive regulation of intrinsic apoptotic signaling pathway
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0034774 secretory granule lumen
GO:0045111 intermediate filament cytoskeleton
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:1990660 calprotectin complex

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:1mr8, PDBe:1mr8, PDBj:1mr8
PDBsum1mr8
PubMed10771424
UniProtP05109|S10A8_HUMAN Protein S100-A8 (Gene Name=S100A8)

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