Structure of PDB 3ozg Chain D Binding Site BS01

Receptor Information
>3ozg Chain D (length=228) Species: 5838 (Plasmodium falciparum FCR-3/Gambia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPIPNNPGAGENAFDPVFVNDDDGYDLDSFMIPAHYKKYLTKVLVPNGVI
KNRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVE
TSKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTG
KTLVKFCEYLKKFEIKTVAIACLFIKRTPLWNGFKADFVGFSIPDHFVVG
YSLDYNEIFRDLDHCCLVNDEGKKKYKA
Ligand information
Ligand IDSSI
InChIInChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m0/s1
InChIKeyYYXVNWBGVIIBOW-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=O)(O)O)CO
ACDLabs 12.01O=P(O)(O)CCC(NCc2c1N=CNC(=O)c1nc2)CO
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CN[C@@H](CCP(=O)(O)O)CO
CACTVS 3.370OC[C@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
FormulaC11 H17 N4 O5 P
Name[(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid;
S-SerMe-ImmH phosphonate
ChEMBLCHEMBL2414636
DrugBank
ZINCZINC000096282359
PDB chain3ozg Chain D Residue 232 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ozg Acyclic Immucillin Phosphonates: Second-Generation Inhibitors of Plasmodium falciparum Hypoxanthine- Guanine-Xanthine Phosphoribosyltransferase.
Resolution1.993 Å
Binding residue
(original residue number in PDB)		Y116 E144 D145 I146 D148 T149 G150 T152 K176 F197 V198
Binding residue
(residue number reindexed from 1)		Y116 E144 D145 I146 D148 T149 G150 T152 K176 F197 V198
Annotation score1
Binding affinityMOAD: Ki=0.65nM
Enzymatic activity
Catalytic site (original residue number in PDB) E144 D145 D148 F197 R210
Catalytic site (residue number reindexed from 1) E144 D145 D148 F197 R210
Enzyme Commision number 2.4.2.22: xanthine phosphoribosyltransferase.
2.4.2.8: hypoxanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0000310 xanthine phosphoribosyltransferase activity
GO:0004422 hypoxanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006178 guanine salvage
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0032265 XMP salvage
GO:0046100 hypoxanthine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ozg, PDBe:3ozg, PDBj:3ozg
PDBsum3ozg
PubMed22726686
UniProtP20035|HGXR_PLAFG Hypoxanthine-guanine-xanthine phosphoribosyltransferase (Gene Name=LACZ)

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