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Receptor Information

>1vbj Chain A (length=281) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSPEFMALTQSLKLSNGVMMPVLGFGMWKLQDGNEAETATMWAIKSGYRH
IDTAAIYKNEESAGRAIASCGVPREELFVTTKLWNSDQGYESTLSAFEKS
IKKLGLEYVDLYLIHWPGKDKFIDTWKAFEKLYADKKVRAIGVSNFHEHH
IEELLKHCKVAPMVNQIELHPLLNQKALCEYCKSKNIAVTAWSPLGQGHL
VEDARLKAIGGKYGKTAAQVMLRWEIQAGVITIPKSGNEARIKENGNIFD
FELTAEDIQVIDGMNAGHRYGPDPEVFMNDF

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 A Residue 3001 [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 H110 N140 Q161 W187 S188 P189 L190 Q192 G193 V196 A213 I228 K230 S231 G232 R236 E239 N240
Binding residue (residue number reindexed from 1)	G26 M27 W28 D52 Y57 H115 N145 Q166 W192 S193 P194 L195 Q197 G198 V201 A218 I233 K235 S236 G237 R241 E244 N245
Annotation score	4

Catalytic site (original residue number in PDB)	D47 Y52 K77 H110
Catalytic site (residue number reindexed from 1)	D52 Y57 K82 H115
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 A Binding Site BS01