BioLiP

Receptor Information

>2qhx Chain A (length=264) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNAR
RPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNAS
SFYPTPLLREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNY
SIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGP
GLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITG
TCVKVDGGYSLTRA

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

2qhx Chain A Residue 1300 [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	2qhx Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development.
Resolution	2.61 Å
Binding residue (original residue number in PDB)	R17 L18 H36 Y37 H38 R39 S40 L66 N109 A110 S111 S112 M179 V180 K198 P224 L226 S227
Binding residue (residue number reindexed from 1)	R13 L14 H32 Y33 H34 R35 S36 L62 N98 A99 S100 S101 M155 V156 K174 P200 L202 S203
Annotation score	4

Catalytic site (original residue number in PDB)	R17 R39 N45 N108 D181 Q186 Y194
Catalytic site (residue number reindexed from 1)	R13 R35 N41 N97 D157 Q162 Y170
Enzyme Commision number	1.5.1.33: pteridine reductase.

	Molecular Function
GO:0004155	6,7-dihydropteridine reductase activity
GO:0016491	oxidoreductase activity
GO:0047040	pteridine reductase activity

	Biological Process
GO:0006729	tetrahydrobiopterin biosynthetic process
GO:0031427	response to methotrexate

	Cellular Component
GO:0005829	cytosol

PDB	RCSB:2qhx, PDBe:2qhx, PDBj:2qhx
PDBsum	2qhx
PubMed	18245389
UniProt	Q01782\|PTR1_LEIMA Pteridine reductase 1 (Gene Name=PTR1)

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Structure of PDB 2qhx Chain A Binding Site BS01