Structure of PDB 1irj Chain B Binding Site BS03

Receptor Information
>1irj Chain B (length=84) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CKMSQLERNIETIINTFHQYSVKLGHPDTLNQGEFKELVRKDLQNFLKKE
NKNEKVIEHIMEDLDTNADKQLSFEEFIMLMARL
Ligand information
Ligand IDCPS
InChIInChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKeyUMCMPZBLKLEWAF-BCTGSCMUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
CACTVS 3.341C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CACTVS 3.341C[CH](CCC(=O)NCCC[N+](C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
ACDLabs 10.04[O-]S(=O)(=O)CCC[N+](C)(C)CCCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
FormulaC32 H58 N2 O7 S
Name3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE;
CHAPS
ChEMBLCHEMBL450950
DrugBank
ZINC
PDB chain1irj Chain B Residue 189 [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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PDB1irj The crystal structure of human MRP14 (S100A9), a Ca(2+)-dependent regulator protein in inflammatory process.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F48 H61 D65 L86
Binding residue
(residue number reindexed from 1)		F46 H59 D63 L84
Annotation score1
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:0016209 antioxidant activity
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: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:0007267 cell-cell signaling
GO:0010976 positive regulation of neuron projection development
GO:0014002 astrocyte development
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:0035606 peptidyl-cysteine S-trans-nitrosylation
GO:0035821 modulation of process of another organism
GO:0042742 defense response to bacterium
GO:0043542 endothelial cell migration
GO:0045087 innate immune response
GO:0045113 regulation of integrin biosynthetic process
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:0060264 regulation of respiratory burst involved in inflammatory response
GO:0061844 antimicrobial humoral immune response mediated by antimicrobial peptide
GO:0070488 neutrophil aggregation
GO:0098869 cellular oxidant detoxification
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:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
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:1irj, PDBe:1irj, PDBj:1irj
PDBsum1irj
PubMed11851337
UniProtP06702|S10A9_HUMAN Protein S100-A9 (Gene Name=S100A9)

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