Structure of PDB 4j7u Chain A Binding Site BS02

Receptor Information
>4j7u Chain A (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 IDYTZ
InChIInChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
InChIKeyJNMRHUJNCSQMMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1N)S(=O)(=O)Nc2nccs2
ACDLabs 12.01O=S(=O)(Nc1nccs1)c2ccc(N)cc2
CACTVS 3.370Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2
FormulaC9 H9 N3 O2 S2
Name4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;
Sulfathiazole
ChEMBLCHEMBL437
DrugBankDB06147
ZINCZINC000000121458
PDB chain4j7u Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j7u Tetrahydrobiopterin biosynthesis as an off-target of sulfa drugs.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		S154 L155 F161 W164 Y167 G196 P197 Q203
Binding residue
(residue number reindexed from 1)		S154 L155 F161 W164 Y167 G196 P197 Q203
Annotation score1
Binding affinityMOAD: Ki=14nM
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:4j7u, PDBe:4j7u, PDBj:4j7u
PDBsum4j7u
PubMed23704574
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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