Structure of PDB 4j7x Chain B Binding Site BS02
Receptor Information
>4j7x Chain B (length=257) Species:
9606
(Homo sapiens) [
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GLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAE
LGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGS
LGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVV
NISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDT
DMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSG
AHVDFYD
Ligand information
Ligand ID
SAS
InChI
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
InChIKey
NCEXYHBECQHGNR-QZQOTICOSA-N
SMILES
Software
SMILES
CACTVS 3.341
OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
ACDLabs 10.04
O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
OpenEye OEToolkits 1.5.0
c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
OpenEye OEToolkits 1.5.0
c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
Formula
C18 H14 N4 O5 S
Name
2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID;
SULFASALAZINE
ChEMBL
CHEMBL421
DrugBank
DB00795
ZINC
ZINC000003831490
PDB chain
4j7x Chain B Residue 804 [
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Receptor-Ligand Complex Structure
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PDB
4j7x
Crystal structure of human sepiapterin reductase in complex with sulfasalazine
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
S154 L155 F161 Y167 G196 P197 D214 M215
Binding residue
(residue number reindexed from 1)
S154 L155 F161 Y167 G196 P197 D214 M215
Annotation score
1
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:4j7x
,
PDBe:4j7x
,
PDBj:4j7x
PDBsum
4j7x
PubMed
UniProt
P35270
|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)
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