Structure of PDB 6usn Chain C Binding Site BS02

Receptor Information
>6usn Chain C (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 C Residue 307 [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 P197 Q203
Binding residue
(residue number reindexed from 1)		S154 L155 F161 W164 Y167 P197 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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