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Receptor Information

>6gdp Chain A (length=252) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNK
ERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPT
PLVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA

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

6gdp 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	6gdp Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
Resolution	1.52 Å
Binding residue (original residue number in PDB)	R14 I15 Y34 H35 N36 S37 D62 L63 N93 A94 S95 T126 L159 K178 P204 G205 V206 S207 L208
Binding residue (residue number reindexed from 1)	R14 I15 Y34 H35 N36 S37 D62 L63 N93 A94 S95 T118 L143 K162 P188 G189 V190 S191 L192
Annotation score	4

Catalytic site (original residue number in PDB)	R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1)	R14 D145 Y158 K162
Enzyme Commision number	?

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity
GO:0047040	pteridine reductase activity

PDB	RCSB:6gdp, PDBe:6gdp, PDBj:6gdp
PDBsum	6gdp
PubMed	30908048
UniProt	O76290

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Structure of PDB 6gdp Chain A Binding Site BS01