Structure of PDB 7e45 Chain C Binding Site BS01

Receptor Information
>7e45 Chain C (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 IDHWO
InChIInChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17+,19-,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
InChIKeyARGKVCXINMKCAZ-LIVPLLNOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1O)[C@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc3O2
OpenEye OEToolkits 2.0.7CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c(c3)OC(CC4=O)c5ccc(c(c5)O)OC)O)CO)O)O)O)O)O
OpenEye OEToolkits 2.0.7C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2Oc3cc(c4c(c3)O[C@H](CC4=O)c5ccc(c(c5)O)OC)O)CO)O)O)O)O)O
CACTVS 3.385COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)cc3O2
FormulaC28 H34 O15
Name(2R)-7-[(2R,3R,4R,5S,6S)-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidanyl-2,3-dihydrochromen-4-one
ChEMBL
DrugBank
ZINC
PDB chain7e45 Chain B Residue 207 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7e45 Identification and Structure-Activity Relationships of Dietary Flavonoids as Human Macrophage Migration Inhibitory Factor (MIF) Inhibitors.
Resolution1.433 Å
Binding residue
(original residue number in PDB)		Y36 W108 F113
Binding residue
(residue number reindexed from 1)		Y36 W108 F113
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7e45, PDBe:7e45, PDBj:7e45
PDBsum7e45
PubMed34459191
UniProtP14174|MIF_HUMAN Macrophage migration inhibitory factor (Gene Name=MIF)

[Back to BioLiP]