Structure of PDB 1mfi Chain C Binding Site BS01

Receptor Information
>1mfi Chain C (length=114) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMFIVNTNVPRASVPEGFLSELTQQLAQATGKPAQYIAVHVVPDQLMTFS
GTNDPCALCSLHSIGKIGGAQNRNYSKLLCGLLSDRLHISPDRVYINYYD
MNAANVGWNGSTFA
Ligand information
Ligand IDFHC
InChIInChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+
InChIKeySBIZDOWXYPNTOJ-VMPITWQZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C(/C(=O)[O-])\F)O
ACDLabs 10.04[O-]C(=O)C(/F)=C\c1ccc(O)cc1
CACTVS 3.341Oc1ccc(cc1)\C=C(F)/C([O-])=O
CACTVS 3.341Oc1ccc(cc1)C=C(F)C([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C=C(C(=O)[O-])F)O
FormulaC9 H6 F O3
Name2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE;
(E)-2-FLUORO-P-HYDROXYCINNAMATE
ChEMBL
DrugBankDB02384
ZINC
PDB chain1mfi Chain A Residue 115 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mfi Crystal structure of macrophage migration inhibitory factor complexed with (E)-2-fluoro-p-hydroxycinnamate at 1.8 A resolution: implications for enzymatic catalysis and inhibition.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y95 N97
Binding residue
(residue number reindexed from 1)		Y95 N97
Annotation score2
Binding affinityMOAD: Ki=2.6uM
Enzymatic activity
Enzyme Commision number 5.3.2.1: phenylpyruvate tautomerase.
5.3.3.12: L-dopachrome isomerase.
Gene Ontology
Molecular Function
GO:0002020 protease binding
GO:0004167 dopachrome isomerase activity
GO:0005125 cytokine activity
GO:0005126 cytokine receptor binding
GO:0016853 isomerase activity
GO:0042056 chemoattractant activity
GO:0042802 identical protein binding
GO:0050178 phenylpyruvate tautomerase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0001819 positive regulation of cytokine production
GO:0001934 positive regulation of protein phosphorylation
GO:0002821 positive regulation of adaptive immune response
GO:0002906 negative regulation of mature B cell apoptotic process
GO:0006954 inflammatory response
GO:0007166 cell surface receptor signaling pathway
GO:0008284 positive regulation of cell population proliferation
GO:0010629 negative regulation of gene expression
GO:0010760 negative regulation of macrophage chemotaxis
GO:0019752 carboxylic acid metabolic process
GO:0030330 DNA damage response, signal transduction by p53 class mediator
GO:0030336 negative regulation of cell migration
GO:0030890 positive regulation of B cell proliferation
GO:0031666 positive regulation of lipopolysaccharide-mediated signaling pathway
GO:0032760 positive regulation of tumor necrosis factor production
GO:0033033 negative regulation of myeloid cell apoptotic process
GO:0042127 regulation of cell population proliferation
GO:0042327 positive regulation of phosphorylation
GO:0043066 negative regulation of apoptotic process
GO:0043406 positive regulation of MAP kinase activity
GO:0043518 negative regulation of DNA damage response, signal transduction by p53 class mediator
GO:0045087 innate immune response
GO:0048146 positive regulation of fibroblast proliferation
GO:0050918 positive chemotaxis
GO:0051248 negative regulation of protein metabolic process
GO:0061078 positive regulation of prostaglandin secretion involved in immune response
GO:0061081 positive regulation of myeloid leukocyte cytokine production involved in immune response
GO:0070207 protein homotrimerization
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0090238 positive regulation of arachidonate secretion
GO:0090398 cellular senescence
GO:0141163 positive regulation of cAMP/PKA signal transduction
GO:1902166 negative regulation of intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator
GO:2000343 positive regulation of chemokine (C-X-C motif) ligand 2 production
GO:2000773 negative regulation of cellular senescence
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0043209 myelin sheath

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mfi, PDBe:1mfi, PDBj:1mfi
PDBsum1mfi
PubMed10360941
UniProtP34884|MIF_MOUSE Macrophage migration inhibitory factor (Gene Name=Mif)

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