Structure of PDB 4z3k Chain C Binding Site BS02

Receptor Information
>4z3k Chain C (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAE
LGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGS
LGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVV
NISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDT
DMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSG
AHVDFYD
Ligand information
Ligand ID4KL
InChIInChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
InChIKeyFBZONXHGGPHHIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc(nc2c(c1)O)C(=O)O)O
CACTVS 3.385OC(=O)c1cc(O)c2cccc(O)c2n1
ACDLabs 12.01Oc1cc(C(O)=O)nc2c1cccc2O
FormulaC10 H7 N O4
NameXanthuric acid;
Xanthurenate;
8-Hydroxykynurenic acid;
4,8-Dihydroxyquinaldic acid
ChEMBLCHEMBL312535
DrugBank
ZINCZINC000008738372
PDB chain4z3k Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4z3k Tetrahydrobiopterin Biosynthesis as a Potential Target of the Kynurenine Pathway Metabolite Xanthurenic Acid.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S154 L155 W164 Y167 P197 Q203
Binding residue
(residue number reindexed from 1)		S154 L155 W164 Y167 P197 Q203
Annotation score1
Binding affinityMOAD: ic50=0.15uM
Enzymatic activity
Enzyme Commision number 1.1.1.153: sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming).
Gene Ontology
Molecular Function
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0004757 sepiapterin reductase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0006809 nitric oxide biosynthetic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
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:4z3k, PDBe:4z3k, PDBj:4z3k
PDBsum4z3k
PubMed26565027
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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