Structure of PDB 6i6p Chain A Binding Site BS02

Receptor Information
>6i6p Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHENLYFQGMEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSA
RNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKG
LQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKA
FPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNV
RVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKL
LSLLEKDEFKSGAHVDFYDK
Ligand information
Ligand IDH4T
InChIInChI=1S/C14H15Cl2NO2/c15-9-6-10(16)12(11(18)7-9)13(19)17-5-4-14(8-17)2-1-3-14/h6-7,18H,1-5,8H2
InChIKeyDGXBFJCZWBOKKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2
OpenEye OEToolkits 2.0.6c1c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl
FormulaC14 H15 Cl2 N O2
Name6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
ChEMBLCHEMBL4442449
DrugBank
ZINCZINC000095965539
PDB chain6i6p 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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PDB6i6p Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		S157 F164 W167 Y170 M205 Q206 M218
Binding residue
(residue number reindexed from 1)		S166 F173 W176 Y179 M214 Q215 M227
Annotation score1
Binding affinityMOAD: ic50=0.58uM
BindingDB: IC50=580nM
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:6i6p, PDBe:6i6p, PDBj:6i6p
PDBsum6i6p
PubMed31244106
UniProtP35270|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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