Structure of PDB 4g5d Chain B Binding Site BS01

Receptor Information
>4g5d Chain B (length=282) Species: 347515 (Leishmania major strain Friedlin) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVDKAMVTLSNGVKMPQFGLGVWQSPAGEVTENAVKWALCAGYRHIDTAA
IYKNEESVGAGLRASGVPREDVFITTKLWNTEQGYESTLAAFEESRQKLG
VDYIDLYLIHWPRGKDILSKEGKKYLDSWRAFEQLYKEKKVRAIGVSNFH
IHHLEDVLAMCTVTPMVNQVELHPLNNQADLRAFCDAKQIKVEAWSPLGQ
GKLLSNPILSAIGAKYNKTAAQVILRWNIQKNLITIPKSVHRERIEENAD
IFDFELGAEDVMSIDALNTNSRYGPDPDEAQF
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain4g5d Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g5d Structures of prostaglandin F synthase from the protozoa Leishmania major and Trypanosoma cruzi with NADP.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G23 V24 W25 D49 Y54 H112 S149 N150 Q171 W197 S198 P199 L200 Q202 G203 L206 I238 P239 K240 S241 H243 R246 E249 N250
Binding residue
(residue number reindexed from 1)		G21 V22 W23 D47 Y52 H110 S147 N148 Q169 W195 S196 P197 L198 Q200 G201 L204 I236 P237 K238 S239 H241 R244 E247 N248
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D49 Y54 K79 H112
Catalytic site (residue number reindexed from 1) D47 Y52 K77 H110
Enzyme Commision number 1.1.1.-
Gene Ontology
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
Biological Process
GO:0001516 prostaglandin biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4g5d, PDBe:4g5d, PDBj:4g5d
PDBsum4g5d
PubMed25945716
UniProtP22045|PGFS_LEIMA 9,11-endoperoxide prostaglandin H2 reductase (Gene Name=P100/11E)

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