Structure of PDB 4j7u Chain C Binding Site BS02

Receptor Information
>4j7u 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 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 C Residue 802 [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]
PDB4j7u Tetrahydrobiopterin biosynthesis as an off-target of sulfa drugs.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		S154 L155 F161 Y167 P197 Q203
Binding residue
(residue number reindexed from 1)		S154 L155 F161 Y167 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4j7u, PDBe:4j7u, PDBj:4j7u
PDBsum4j7u
PubMed23704574
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

[Back to BioLiP]