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Receptor Information

>1vbj Chain B (length=279) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PEFMALTQSLKLSNGVMMPVLGFGMWKLQDGNEAETATMWAIKSGYRHID
TAAIYKNEESAGRAIASCGVPREELFVTTKLWNSDQGYESTLSAFEKSIK
KLGLEYVDLYLIHWPGKDKFIDTWKAFEKLYADKKVRAIGVSNFHEHHIE
ELLKHCKVAPMVNQIELHPLLNQKALCEYCKSKNIAVTAWSPLGQGHLVE
DARLKAIGGKYGKTAAQVMLRWEIQAGVITIPKSGNEARIKENGNIFDFE
LTAEDIQVIDGMNAGHRYGPDPEVFMNDF

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

1vbj Chain B Residue 3002 [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	1vbj The crystal structure of prostaglandin F synthase from Trypanosoma brucei
Resolution	2.1 Å
Binding residue (original residue number in PDB)	G21 M22 W23 D47 Y52 K77 H110 Q161 W187 S188 P189 L190 Q192 G193 V196 A213 I228 P229 K230 S231 G232 R236 E239 N240
Binding residue (residue number reindexed from 1)	G24 M25 W26 D50 Y55 K80 H113 Q164 W190 S191 P192 L193 Q195 G196 V199 A216 I231 P232 K233 S234 G235 R239 E242 N243
Annotation score	4

Catalytic site (original residue number in PDB)	D47 Y52 K77 H110
Catalytic site (residue number reindexed from 1)	D50 Y55 K80 H113
Enzyme Commision number	1.1.1.-

	Molecular Function
GO:0000166	nucleotide binding
GO:0004033	aldo-keto reductase (NADPH) activity
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0036130	prostaglandin H2 endoperoxidase reductase activity
GO:0045290	D-arabinose 1-dehydrogenase [NAD(P)+] activity

	Biological Process
GO:0001516	prostaglandin biosynthetic process
GO:0019571	D-arabinose catabolic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:1vbj, PDBe:1vbj, PDBj:1vbj
PDBsum	1vbj
PubMed
UniProt	Q9GV41\|PGFS_TRYBB 9,11-endoperoxide prostaglandin H2 reductase

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Structure of PDB 1vbj Chain B Binding Site BS01