Structure of PDB 4j7x Chain A Binding Site BS02

Receptor Information
>4j7x 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 IDSAS
InChIInChI=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+
InChIKeyNCEXYHBECQHGNR-QZQOTICOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
ACDLabs 10.04O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(C(=O)O)c(O)cc2)cc3
OpenEye OEToolkits 1.5.0c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
OpenEye OEToolkits 1.5.0c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc(c(c3)C(=O)O)O
FormulaC18 H14 N4 O5 S
Name2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID;
SULFASALAZINE
ChEMBLCHEMBL421
DrugBankDB00795
ZINCZINC000003831490
PDB chain4j7x Chain A Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j7x Crystal structure of human sepiapterin reductase in complex with sulfasalazine
Resolution2.6 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
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
PDBsum4j7x
PubMed
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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