Structure of PDB 7tba Chain R Binding Site BS01

Receptor Information
>7tba Chain R (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTDMSRKAFVFPKESDTSYVSLKAPLTKPLKAFTVCLHFYTELSSTRGYS
IFSYATKRQDNEILIFWSKDIGYSFTVGGSEILFEVPEVTVAPVHICTSW
ESASGIVEFWVDGKPRVRKSLKKGYTVGAEASIILGQEQDSFGGNFEGSQ
SLVGDIGNVNMWDFVLSPDEINTIYLGGPFSPNVLNWRALKYEVQGEVFT
KPQLWP
Ligand information
Ligand IDXQY
InChIInChI=1S/C11H26NO3P/c1-3-5-8-12(9-6-4-2)10-7-11-16(13,14)15/h3-11H2,1-2H3,(H2,13,14,15)
InChIKeyXATRQYYMOIGUKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCN(CCCC)CCC[P](O)(O)=O
ACDLabs 12.01C(CCP(O)(O)=O)N(CCCC)CCCC
OpenEye OEToolkits 2.0.7CCCCN(CCCC)CCCP(=O)(O)O
FormulaC11 H26 N O3 P
Name[3-(dibutylamino)propyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain7tba Chain R Residue 301 [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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PDB7tba A novel phosphocholine-mimetic inhibits a pro-inflammatory conformational change in C-reactive protein.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		N61 S68 E138 D140 Q150
Binding residue
(residue number reindexed from 1)		N61 S68 E138 D140 Q150
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001849 complement component C1q complex binding
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0030169 low-density lipoprotein particle binding
GO:0033265 choline binding
GO:0042802 identical protein binding
GO:0046790 virion binding
GO:0046872 metal ion binding
GO:0050750 low-density lipoprotein particle receptor binding
Biological Process
GO:0006953 acute-phase response
GO:0006954 inflammatory response
GO:0008228 opsonization
GO:0010628 positive regulation of gene expression
GO:0010745 negative regulation of macrophage derived foam cell differentiation
GO:0010888 negative regulation of lipid storage
GO:0032677 regulation of interleukin-8 production
GO:0032930 positive regulation of superoxide anion generation
GO:0032945 negative regulation of mononuclear cell proliferation
GO:0042310 vasoconstriction
GO:0045087 innate immune response
GO:0050830 defense response to Gram-positive bacterium
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7tba, PDBe:7tba, PDBj:7tba
PDBsum7tba
PubMed36468184
UniProtP02741|CRP_HUMAN C-reactive protein (Gene Name=CRP)

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