Structure of PDB 6usn Chain D Binding Site BS02

Receptor Information
>6usn Chain D (length=258) 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
AHVDFYDK
Ligand information
Ligand IDQGV
InChIInChI=1S/C19H14N4O2/c1-12-15-10-13(18(25)14-6-2-3-7-16(14)24)11-21-19(15)23(22-12)17-8-4-5-9-20-17/h2-11,24H,1H3
InChIKeyLFBMVPHWBALPPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2cc(cc3c(C)nn(c1ncccc1)c23)C(=O)c4ccccc4O
CACTVS 3.385Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccccc4O
OpenEye OEToolkits 2.0.7Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4ccccc4O
FormulaC19 H14 N4 O2
Name(2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
ChEMBLCHEMBL4643853
DrugBank
ZINCZINC000006820310
PDB chain6usn Chain D Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6usn Virtual screening to identify potent sepiapterin reductase inhibitors.
Resolution2.773 Å
Binding residue
(original residue number in PDB)		S154 L155 F161 W164 Y167 Q203
Binding residue
(residue number reindexed from 1)		S154 L155 F161 W164 Y167 Q203
Annotation score1
Binding affinityBindingDB: IC50=180nM
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:6usn, PDBe:6usn, PDBj:6usn
PDBsum6usn
PubMed31740247
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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