Structure of PDB 4xwy Chain B Binding Site BS02

Receptor Information
>4xwy Chain B (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 ID43O
InChIInChI=1S/C14H18N2O3/c1-9-11(5-6-15-14(18)8-19-2)12-7-10(17)3-4-13(12)16-9/h3-4,7,16-17H,5-6,8H2,1-2H3,(H,15,18)
InChIKeyYBXBWBBVLXZQBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12
ACDLabs 12.01O=C(NCCc2c1cc(O)ccc1nc2C)COC
OpenEye OEToolkits 1.9.2Cc1c(c2cc(ccc2[nH]1)O)CCNC(=O)COC
FormulaC14 H18 N2 O3
NameN-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide
ChEMBLCHEMBL3948731
DrugBank
ZINCZINC000068267111
PDB chain4xwy Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xwy Reduction of Neuropathic and Inflammatory Pain through Inhibition of the Tetrahydrobiopterin Pathway.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S154 L155 W164 Y167 A194 G196 P197 M202 D254
Binding residue
(residue number reindexed from 1)		S154 L155 W164 Y167 A194 G196 P197 M202 D254
Annotation score1
Binding affinityMOAD: ic50=54nM
BindingDB: IC50=12nM
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:4xwy, PDBe:4xwy, PDBj:4xwy
PDBsum4xwy
PubMed26087165
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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