Structure of PDB 8vg8 Chain A Binding Site BS01

Receptor Information
>8vg8 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFLELDTNLPANRVPAGLEKRLCAAAASILGKPADRVNVTVRPGLAMALS
GSTEPCAQLSISSIGVVGTAEDNRSHSAHFFEFLTKELALGQDRILIRFF
PLESWQIGKIGTVMAF
Ligand information
Ligand ID7L9
InChIInChI=1S/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyNBVHLJGGHJLTGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)c1cccc(c1)c2c(cnc(c2)C(O)=O)C(=O)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O
FormulaC14 H9 N O6
Name4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid
ChEMBLCHEMBL5179455
DrugBank
ZINCZINC000004044291
PDB chain8vg8 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vg8 The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes
Resolution1.33 Å
Binding residue
(original residue number in PDB)		P1 R36 S63 I64 I107 K109
Binding residue
(residue number reindexed from 1)		P1 R36 S63 I64 I107 K109
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8vg8, PDBe:8vg8, PDBj:8vg8
PDBsum8vg8
PubMed38670943
UniProtP30046|DOPD_HUMAN D-dopachrome decarboxylase (Gene Name=DDT)

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