Structure of PDB 3kan Chain A Binding Site BS01

Receptor Information
>3kan Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALS
GSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFF
PLESWQIGKIGTVMTFL
Ligand information
Ligand IDRW1
InChIInChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H
InChIKeyMKLQPIYLZMLAER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		c1ccc(cc1)c2ccncn2
ACDLabs 10.04n1ccc(nc1)c2ccccc2
FormulaC10 H8 N2
Name4-phenylpyrimidine;
6-phenylpyrimidine
ChEMBLCHEMBL1235765
DrugBank
ZINCZINC000000331735
PDB chain3kan Chain A Residue 120 [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]
PDB3kan Targeting distinct tautomerase sites of D-DT and MIF with a single molecule for inhibition of neutrophil lung recruitment.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		P1 F2 R36
Binding residue
(residue number reindexed from 1)		P1 F2 R36
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.84: D-dopachrome decarboxylase.
Gene Ontology
Molecular Function
GO:0004167 dopachrome isomerase activity
GO:0005126 cytokine receptor binding
GO:0016829 lyase activity
GO:0033981 D-dopachrome decarboxylase activity
GO:0050178 phenylpyruvate tautomerase activity
Biological Process
GO:0010760 negative regulation of macrophage chemotaxis
GO:0032760 positive regulation of tumor necrosis factor production
GO:0042438 melanin biosynthetic process
GO:0050729 positive regulation of inflammatory response
GO:0070374 positive regulation of ERK1 and ERK2 cascade
Cellular Component
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3kan, PDBe:3kan, PDBj:3kan
PDBsum3kan
PubMed25016026
UniProtP30046|DOPD_HUMAN D-dopachrome decarboxylase (Gene Name=DDT)

[Back to BioLiP]