Structure of PDB 4wr8 Chain E Binding Site BS01

Receptor Information
>4wr8 Chain E (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFG
GSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYD
MNAANVGWNNSTFA
Ligand information
Ligand ID3TX
InChIInChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
InChIKeyQSDNOMVFORBNKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
OpenEye OEToolkits 1.9.2c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O
CACTVS 3.385Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
FormulaC17 H12 N4 O
Name4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol
ChEMBLCHEMBL3953102
DrugBank
ZINCZINC000221805312
PDB chain4wr8 Chain F Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wr8 Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y95 N97
Binding residue
(residue number reindexed from 1)		Y95 N97
Annotation score1
Binding affinityBindingDB: Ki=590nM,Kd=260nM
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:0005515 protein 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: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:0043030 regulation of macrophage activation
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:0031982 vesicle
GO:0034774 secretory granule lumen
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wr8, PDBe:4wr8, PDBj:4wr8
PDBsum4wr8
PubMed25697265
UniProtP14174|MIF_HUMAN Macrophage migration inhibitory factor (Gene Name=MIF)

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