Structure of PDB 3ker Chain B Binding Site BS01

Receptor Information
>3ker Chain B (length=117) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVELETNLPASRIPAGLENRLCAATATILDKPEDRVSVTIRPGMTLLMN
KSTEPCAHLLVSSIGVVGTAEQNRTHSASFFKFLTEELSLDQDRIVIRFF
PLEAWQIGKKGTVMTFL
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 chain3ker Chain B Residue 120 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ker Targeting distinct tautomerase sites of D-DT and MIF with a single molecule for inhibition of neutrophil lung recruitment.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		P1 F2 R36 K109 M114
Binding residue
(residue number reindexed from 1)		P1 F2 R36 K109 M114
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.84: D-dopachrome decarboxylase.
Gene Ontology
Molecular Function
GO:0002020 protease binding
GO:0016829 lyase activity
GO:0033981 D-dopachrome decarboxylase activity
Biological Process
GO:0042438 melanin biosynthetic process
GO:0050729 positive regulation of inflammatory response
Cellular Component
GO:0005615 extracellular space
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ker, PDBe:3ker, PDBj:3ker
PDBsum3ker
PubMed25016026
UniProtO35215|DOPD_MOUSE D-dopachrome decarboxylase (Gene Name=Ddt)

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