Structure of PDB 4hwk Chain D Binding Site BS02

Receptor Information
>4hwk Chain D (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 IDSFY
InChIInChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
InChIKeyGECHUMIMRBOMGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ncccc1)c2ccc(N)cc2
CACTVS 3.370Nc1ccc(cc1)[S](=O)(=O)Nc2ccccn2
OpenEye OEToolkits 1.7.6c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N
FormulaC11 H11 N3 O2 S
Name4-amino-N-(pyridin-2-yl)benzenesulfonamide;
Sulfapyridine
ChEMBLCHEMBL700
DrugBankDB00891
ZINCZINC000000002105
PDB chain4hwk Chain D Residue 803 [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]
PDB4hwk Tetrahydrobiopterin biosynthesis as an off-target of sulfa drugs.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S154 L155 F161 W164 Y167 P197
Binding residue
(residue number reindexed from 1)		S154 L155 F161 W164 Y167 P197
Annotation score1
Binding affinityMOAD: ic50=82nM
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:4hwk, PDBe:4hwk, PDBj:4hwk
PDBsum4hwk
PubMed23704574
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

[Back to BioLiP]