Structure of PDB 4pkk Chain B Binding Site BS01

Receptor Information
>4pkk Chain B (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 ID31E
InChIInChI=1S/C6H7NOS/c9-5-7-4-6-2-1-3-8-6/h1-3,5H,4H2,(H,7,9)
InChIKeyBDAKRWHGDWIWEU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(oc1)C/N=C\S
CACTVS 3.385SC=NCc1occc1
OpenEye OEToolkits 1.9.2c1cc(oc1)CN=CS
ACDLabs 12.01S\C=N/Cc1occc1
FormulaC6 H7 N O S
Name(Z)-[(furan-2-ylmethyl)imino]methanethiol
ChEMBL
DrugBank
ZINCZINC000200522968
PDB chain4pkk Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pkk Crystal structure of Macrophage Migration inhibitory factor with a covalent inhibitor
Resolution1.78 Å
Binding residue
(original residue number in PDB)
P1 M2 S63 V106
Binding residue
(residue number reindexed from 1)
P1 M2 S63 V106
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

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:4pkk, PDBe:4pkk, PDBj:4pkk
PDBsum4pkk
PubMed
UniProtP14174|MIF_HUMAN Macrophage migration inhibitory factor (Gene Name=MIF)

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