Structure of PDB 6i6t Chain A Binding Site BS02

Receptor Information
>6i6t Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEA
ELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAG
SLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTV
VNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLD
TDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKS
GAHVDFYDK
Ligand information
Ligand IDH5B
InChIInChI=1S/C11H7BrO3/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13H,(H,14,15)
InChIKeyORABWYPHDRBFAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(cc(c2O)C(=O)O)Br
CACTVS 3.385OC(=O)c1cc(Br)c2ccccc2c1O
FormulaC11 H7 Br O3
Name4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000000235999
PDB chain6i6t Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i6t Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		S157 L158 W167 P200 L222 L225
Binding residue
(residue number reindexed from 1)		S155 L156 W165 P198 L220 L223
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:6i6t, PDBe:6i6t, PDBj:6i6t
PDBsum6i6t
PubMed31244106
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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