Structure of PDB 1cjb Chain A Binding Site BS01

Receptor Information
>1cjb Chain A (length=227) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIPNNPGAGENAFDPVFVNDDDGYDLDSFMIPAHYKKYLTKVLVPNGVIK
NRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVET
SKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTGK
TLVKFCEYLKKFEIKTVAIACLFIKRTPLWNGFKADFVGFSIPDHFVVGY
SLDYNEIFRDLDHCCLVNDEGKKKYKA
Ligand information
Ligand IDIRP
InChIInChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1
InChIKeyVJTAXXUIRYOXBT-KUBHLMPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1[C@@H](CO[P](O)(O)=O)N[C@H]([C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)COP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](CO[P](O)(O)=O)N[CH]([CH]1O)c2c[nH]c3C(=O)NC=Nc23
ACDLabs 10.04O=P(OCC3NC(c2c1N=CNC(=O)c1nc2)C(O)C3O)(O)O
FormulaC11 H15 N4 O7 P
Name(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-PHOSPHATE
ChEMBLCHEMBL1233663
DrugBankDB02075
ZINCZINC000015479974
PDB chain1cjb Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1cjb The 2.0 A structure of malarial purine phosphoribosyltransferase in complex with a transition-state analogue inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y116 E144 D145 I146 D148 T149 G150 K151 T152 K176 F197 V198 L203
Binding residue
(residue number reindexed from 1)		Y115 E143 D144 I145 D147 T148 G149 K150 T151 K175 F196 V197 L202
Annotation score1
Binding affinityMOAD: Kd=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) E144 D145 D148 F197 R210
Catalytic site (residue number reindexed from 1) E143 D144 D147 F196 R209
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1cjb, PDBe:1cjb, PDBj:1cjb
PDBsum1cjb
PubMed10433693
UniProtP20035|HGXR_PLAFG Hypoxanthine-guanine-xanthine phosphoribosyltransferase (Gene Name=LACZ)

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