Structure of PDB 6i6v Chain B Binding Site BS02

Receptor Information
>6i6v 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 IDH6E
InChIInChI=1S/C15H27NO3S/c17-20(18,12-14-5-4-10-19-11-14)16-9-8-15(13-16)6-2-1-3-7-15/h14H,1-13H2/t14-/m1/s1
InChIKeyIRCQTRJXJMLOAH-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=[S](=O)(C[CH]1CCCOC1)N2CCC3(CCCCC3)C2
CACTVS 3.385O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)C2
OpenEye OEToolkits 2.0.6C1CCC2(CC1)CCN(C2)S(=O)(=O)CC3CCCOC3
OpenEye OEToolkits 2.0.6C1CCC2(CC1)CCN(C2)S(=O)(=O)C[C@@H]3CCCOC3
FormulaC15 H27 N O3 S
Name2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane
ChEMBL
DrugBank
ZINCZINC000097166197
PDB chain6i6v 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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PDB6i6v Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		F164 W167 Y170 P200 M205 Q206
Binding residue
(residue number reindexed from 1)		F161 W164 Y167 P197 M202 Q203
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:6i6v, PDBe:6i6v, PDBj:6i6v
PDBsum6i6v
PubMed31244106
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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