BioLiP

Receptor Information

>6i6c Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HENLYFQGMEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSAR
NDEALRQLEAELGAEGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQR
LLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPD
SPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVL
NYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSL
LEKDEFKSGAHVDFYD

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

6i6c 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	6i6c Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
Resolution	1.72 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)	G22 S24 R25 G26 F27 A49 R50 N51 D75 L76 N106 L132 I161 Y176 K180 P204 P206 L207 T209 M211
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:6i6c, PDBe:6i6c, PDBj:6i6c
PDBsum	6i6c
PubMed	31244106
UniProt	P35270\|SPRE_HUMAN Sepiapterin reductase (Gene Name=SPR)

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Structure of PDB 6i6c Chain A Binding Site BS01