BioLiP

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 ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

6i6p Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6i6p Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
Resolution	1.62 Å
Binding residue (original residue number in PDB)	G14 S16 R17 G18 F19 A41 R42 N43 D69 L70 N100 L126 I155 Y170 K174 P198 P200 L201 T203 M205
Binding residue (residue number reindexed from 1)	G23 S25 R26 G27 F28 A50 R51 N52 D78 L79 N109 L135 I164 Y179 K183 P207 P209 L210 T212 M214
Annotation score	4

Enzyme Commision number

1.1.1.153: sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming).

	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

PDB	RCSB:6i6p, PDBe:6i6p, PDBj:6i6p
PDBsum	6i6p
PubMed	31244106
UniProt	P35270\|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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Structure of PDB 6i6p Chain A Binding Site BS01